| Sample search results for: ab initio hartree-fock |
| 1 | 246 List Of Abbreviations List Of Abbreviations | ||
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Summary: 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Approximation GWA GW approximation HFA Hartree-Fock Approximation KS DFT Kohn-Sham DFT LDA Local Density... Restricted Hartree-Fock SCF Self-Consistent Field SD Slater Determinant TDDFT ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 2 | Charge renormalization at the large-D limit for diatomic molecules R. Bleil, A. Faliks, M. Miletic, and S. Kais | ||
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Summary: energy of atoms utilizing the analytically known large-D limit solutions for the exact and HartreeFock... , Z, and internuclear distance, R, of the HartreeFock Hamiltonian such that the HartreeFock energy... with no additional cost to the HartreeFock calculation. An improved approach to estimating the ... |
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Source: Kais, Sabre - Birck Nanotechnology Center & Department of Chemistry, Purdue University |
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Collection: Chemistry ; Physics |
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| 3 | Hartree-Fock approximation and Electronic Structures Physics 617, Texas A&M University, J. H. Ross Sept. 7 2007 | ||
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Summary: Hartree-Fock approximation and Electronic Structures Physics 617, Texas A&M University, J. H. Ross... Sept. 7 2007 Hartree-Fock theory and Exchange: Hartree-Fock is a well-known method to treat electron... cores). The Hartree-Fock theory assumes that the many-body electron wave-function has the form |
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Source: Ross, Joseph - Department of Physics and Astronomy, Texas A&M University |
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Collection: Physics |
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| 4 | Abstract. Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies | ||
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Summary: frequency scaling factors computed by regression analysis, for the conventional ab initio methods, Hartree±Fock... .9649 for Hartree±Fock, the Slater±Dirac exchange functional with the Vosko±Wilk± Nusair ®t for the correlation... .9948, 0.9927 and 0.9659, 0.9873 and 0.9607, 0.9844 and 0.9584 for ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 5 | High-Precision Calculation of Hartree-Fock Energy of Crystals | ||
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Summary: High-Precision Calculation of Hartree-Fock Energy of Crystals M. J. GILLAN,1,2,3 D. ALFÈ,1,2,3,4 S... to calculate the energetics of bulk crystals, there is a need to calculate the Hartree-Fock (HF) energy... Periodicals, Inc. J Comput Chem 29: 20982106, 2008 Key words: Hartree-Fock; crystal; solid; high accuracy |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 6 | HartreeFock orbital instability envelopes in highly correlated single-reference wave functions | ||
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Summary: HartreeFock orbital instability envelopes in highly correlated single- reference wave functions T... September 1997 The effects of HartreeFock orbital instabilities on force constant predictions at both... HartreeFock and correlated levels of theory are investigated. Due to the quadratic dependence |
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Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech |
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Collection: Chemistry |
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| 7 | Geometrical derivatives and magnetic properties in atomic-orbital density-based HartreeFock theory | ||
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Summary: Geometrical derivatives and magnetic properties in atomic-orbital density-based HartreeFock theory... of HartreeFock theory for time-independent molecular properties with perturbation-dependent basis sets... ab initio electronic-structure models. However, in order for quantum chemistry to contribute to ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 8 | COMMUNICATIONS Some reasons not to use spin projected density functional theory | ||
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Summary: -5 In conventional ab initio electronic structure methods, unrestricted HartreeFock theory1 UHF is convenient... can yield wave functions with spin contamination. In conventional post HartreeFock calculations... for HartreeFock potential energy surfaces. © 1996 American Institute ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 9 | Nuclear shielding constants by density functional theory with gauge including atomic orbitals | ||
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Summary: .05 functional provides a viable alternative to the expensive post-HartreeFock ab initio methods. We have chosen... the best post HartreeFock ab initio shieldings or experimental values using the center of the error bars... in good agreement with the best ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 10 | University of Washington Department of Physics PHYSICS COLLOQUIUM | ||
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Summary: in the `ab initio' Symplectic No-Core Shell Model" Tuesday, October 23, 2007 INT Seminar Gergana Stoitcheva... 24, 2007 INT Seminar Heiko Hergert, Technical University-Darmstadt 10:30 AM, Rm. C-421 PAT "Hartree-Fock... and Hartree-Fock-Bogoliubov with Modern Effective Interactions" Thursday, October 25, 2007 ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 11 | J. Phys.: Condens. Matter 8 (1996) 39934000. Printed in the UK The high-pressure phase transitions of silicon and gallium | ||
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Summary: (ed) 1988 HartreeFock ab initio Treatment of Crystalline Systems (Berlin: Springer) [18] Dovesi R... of silicon and gallium nitride: a comparative study of HartreeFock and density functional calculations... February 1996 Abstract. All-electron HartreeFock and density functional ... |
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Source: Pandey, Ravi - Department of Physics, Michigan Technological University |
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Collection: Physics |
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| 12 | The static polarizability of oligomers In this chapter we show our results for the static polarizability of oligomers of several polymeric | ||
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Summary: /VK. We compare our VK results to other (ab initio) calculations from the literature. Therefore we... Hartree- Fock [12] and MP2 [13] results. Figure6-2. ALDA and VK static axial polarizability of polyyne... compared with time- dependent Hartree-Fock (TDHF) and correlated second-order ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 13 | Variational quantum Monte Carlo ground state of GaAs H. Eckstein and W. Schattke | ||
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Summary: is really ab initio, not relying on any uncontrolled quantity, such as an unknown correlation functional... the nonlocal ab initio potential developed by Hamann. 14 In this paper we apply the VQMC method to the compound... values. HartreeFock calculations have been peformed to extract ... |
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Source: Schattke, Wolfgang - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel |
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Collection: Physics |
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| 14 | Ionic solids at elevated temperatures and high pressures: MgF2 G. D. Barrera,a) | ||
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Summary: set of consistent two-body potentials has been derived from ab initio periodic HartreeFock... , and also from ab initio periodic HartreeFock calcu- lations in the static limit at P 0. Estimates... derived from ab initio ... |
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Source: Kantorovich, Lev - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 15 | DOI: 10.1126/science.1198191 , 1387 (2011);331Science | ||
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Summary: benchmarks and that its behavior differs qualitatively from Hartree-Fock theory, upon which the model... ) is derived with- in the static exchange (SE) approximation, which essentially amounts to a Hartree-Fock... = -0.862709e and QH = +0.431355e obtained from a Hartree-Fock calculation, but e- aq simulations were |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 16 | Accepted for publication in Nucl. Instr. Meth. Phys. Res. B. c fl Elsevier Science | ||
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Summary: . The repulsive potentials are calculated using stan dard densityfunctional theory and HartreeFock (HF) ab... interatomic potentials calculated using HartreeFock and densityfunctional theory methods K. Nordlund \Lambda... available densityfunctional theory and HartreeFock methods to highly ... |
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Source: Nordlund, Kai - Accelerator Laboratory, University of Helsinki |
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Collection: Physics |
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| 17 | Unique Solutions to Hartree-Fock Equations for Closed Shell Atoms | ||
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Summary: Unique Solutions to Hartree-Fock Equations for Closed Shell Atoms Marcel Griesemer and Fabian... study the problem of uniqueness of solutions to the Hartree and Hartree-Fock equations of atoms. We show... , for example, that the Hartree- Fock ground state of a closed shell atom is unique provided the atomic ... |
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Source: Mathematical Physics Preprint Archive |
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Collection: Mathematics |
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| 18 | Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities | ||
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Summary: performance. Computed intensities were compared with results from conventional correlated ab initio methods MP... , and outperform HartreeFock. HartreeFock intensities can be dramatically improved by scaling, making them... made citing the successes of DFT compared to conventional ab ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 19 | An Introduction to Hartree-Fock Molecular Orbital C. David Sherrill | ||
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Summary: An Introduction to Hartree-Fock Molecular Orbital Theory C. David Sherrill School of Chemistry... and Biochemistry Georgia Institute of Technology June 2000 1 Introduction Hartree-Fock theory is fundamental... maybe even solved prob- lems with) H¨uckel MO theory, which takes Hartree-Fock MO theory as an implicit |
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Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology |
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Collection: Chemistry |
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| 20 | Ohio University Department of Mathematics1 | ||
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Summary: ) is one of several quantum chemistry post-Hartree-Fock ab initio methods in the field of computational... of pair function |uij with the notation of Dr.Mohlenkamp. · N-electrons of Hartree-Fock wavefunction: HF... (r) 2 #12;JU YI 3 i, j : orbital energies of the Hartree-Fock ... |
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Source: Mohlenkamp, Martin J. - Department of Mathematics, Ohio University |
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Collection: Mathematics |
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| 21 | Recent mathematical results on the quantum modeling of crystals | ||
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Summary: issued from Quantum Chemistry, namely Thomas-Fermi, Hartree and Hartree-Fock type models. We shall... Hartree, the Hartree, the reduced Hartree-Fock and the Hartree- Fock models, on the other hand. Let us... viewpoint this kind of models features the same structure, and thereby the same difficulties, as the ... |
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Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine |
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Collection: Mathematics |
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| 22 | Recent mathematical results on the quantum modeling of crystals | ||
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Summary: issued from Quantum Chemistry, namely ThomasFermi, Hartree and HartreeFock type models. We shall... , and the restricted Hartree, the Hartree, the reduced HartreeFock and the Hartree Fock models, on the other hand... , as the HartreeFock model. In particular, the results that we ... |
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Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine |
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Collection: Mathematics |
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| 23 | KH Computational Physics-2009 Hartree-Fock Method Hartree-Fock | ||
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Summary: KH Computational Physics- 2009 Hartree-Fock Method Hartree-Fock It is probably the simplest method... the Hartree-Fock equations. Kristjan Haule, 2009 1 #12;KH Computational Physics- 2009 Hartree-Fock Method... for nuclei motion (freezing them since their kinetic energy is of the order of Mnuclei/me). The ... |
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Source: Haule, Kristjan - Department of Physics and Astronomy, Rutgers University |
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Collection: Physics |
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| 24 | Hartree-Fock orbitals for complex-scaled configuration interaction calculation of highly excited Feshbach resonances | ||
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Summary: Hartree-Fock orbitals for complex-scaled configuration interaction calculation of highly excited... active space for conventional Hartree-Fock HF orbitals obtained as solutions to Hermitian HF equations... The Hartree-Fock based configuration interaction using the Gaussian basis set represents a routinely used |
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Source: Moiseyev, Nimrod - Department of Chemistry, Technion, Israel Institute of Technology |
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Collection: Chemistry ; Physics |
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| 25 | Analytical calculation of nuclear magnetic resonance indirect spinspin coupling constants at the generalized gradient approximation and | ||
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Summary: and high-level ab initio calculations for a series of molecules containing first-row elements. All three... levels of theory represent a significant improvement on restrictred HartreeFock RHF theory in the sense... at the best ab initio levels of theory. © 2000 American Institute of ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 26 | Comparison study of the prediction of Raman intensities using electronic structure methods | ||
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Summary: ab initio method, gives Raman intensities only ca. 9 A4 amu 1 in difference with HartreeFock... using HartreeFock, second-order Mo"ller Plesset perturbation theory MP2 , and density functional... perchlorate electrolyte ion pair geometries by ab initio methods ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 27 | C7-174 JOURNAL DE PHYSIQUE Colloque C7, supplment au n 12, Tome 37, Dcembre 1976 LCAO-MO-MATRIX METHOD FOR MANY ELECTRON SYSTEMS | ||
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Summary: les solutions Hartree-Fock des ions libres qui constituent le cristal. Elle a le carac- tère d... the information offered by the Hartree-Fock solutions of the free ions forming the crystal. It has the character... of an ab initio treatment not containing any fitting parameter. This method is applied to ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 28 | J. Phys. Chem. 1988, 92, 3029-3033 Gaussian Basis Sets for High-Quality ab Initio Calculations | ||
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Summary: J. Phys. Chem. 1988, 92, 3029-3033 Gaussian Basis Sets for High-Quality ab Initio Calculations 3029... -basis limit. Introduction In ab initio calculations, deviations from the exact nonrelativistic limit... are therefore usually well accounted for in beyond-Hartree-Fock calculations with ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 29 | Top Downloaded Articles in 2010 | ||
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Summary: initio Hartree Fock calculations N. Sundaraganesan, G. Elango, C. Meganathan, B. Karthikeyan & M. Kurt... structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab |
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Source: Grant, James D.E. - Fakultät für Mathematik, Universität Wien |
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Collection: Mathematics |
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| 30 | A STUDY OF OMEPRAZOLE BEHAVIOR Aline Thas Bruni (PG), Mrcia M.C. Ferreira (PQ), | ||
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Summary: calculated by ab-initio method at Hartree-Fock level using a 6-31G** basis set. From the conformational study |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 31 | Sternheimer shieldings and EFG polarizabilities: a density-functional theory study | ||
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Summary: results even less reliable than HartreeFock theory. Ó 2003 Elsevier Science B.V. All rights reserved. 1... density functionals with those yielded by accurate ab initio methods demon- strated that the performance... of the EFG and its (hyper)polariz- abilities with high-level ab initio ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 32 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
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Summary: and post-Hartree-Fock study, J. Comput. Chem. 15 (1994) 925. II. Csonka, G. I and Réffy, J., Density... . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab ... |
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Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
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Collection: Materials Science ; Chemistry |
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| 33 | Molecular Orbita I and Contiguration-Mixing Ideas | ||
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Summary: that the eigenfunctions of F, which are.the Hartree-Fock molecular or- bitals, willalgObe eigenfunctionsof u and, he... aboveimmediatelyapply algOto these Hartree-Fock orbitais sinceF bas all of the same symmetry as h.. This means... that symmetry conservation applies to orbitals and to total wavefunctions. Now let us review how the ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 34 | Highly accurate ab initio computation of thermochemical data | ||
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Summary: Chapter 1 Highly accurate ab initio computation of thermochemical data Trygve Helgaker1, Wim... measurements of heats of formation. In this chapter, we examine the ab initio calculation of atomization... INITIO COMPUTATIONS An important characteristic of ab ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 35 | J. Am. Chem. SOC.1994,116, 10135-10140 10135 Magnetizability of Hydrocarbons | ||
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Summary: -saturated, unsaturated, and aromatic-have been investigated by ab initio methods at the Hartree-Fock level. Gauge... -invariant atomic orbitals). Using a standard basis set adapted for magnetizabilities, results close to the HartreeFock... an overallscalingfactor for the HartreeFock ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 36 | On the thermodynamic limit for HartreeFock type models \Lambda | ||
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Summary: On the thermodynamic limit for HartreeFock type models \Lambda I. Catto 1 y , C. Le Bris 2 & P... on the HartreeFock type models. For the reduced HartreeFock models, we prove the existence of the thermodynamic... limit for the energy per unit volume. We also define a periodic problem associated to the ... |
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Source: Mathematical Physics Preprint Archive |
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Collection: Mathematics |
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| 37 | On the thermodynamic limit for HartreeFock type models | ||
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Summary: On the thermodynamic limit for HartreeFock type models I. Catto 1 \Lambda , C. Le Bris 2 & P... on the HartreeFock type models. For the reduced HartreeFock models, we prove the existence of the thermodynamic... limit for the energy per unit volume. We also define a periodic problem associated to the ... |
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Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine |
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Collection: Mathematics |
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| 38 | Real versus artifactual symmetry-breaking effects in HartreeFock, density-functional, and coupled-cluster methods | ||
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Summary: are antisymmetrized two-electron MO integrals in Dirac's notation, and 0 , i a , and ij ab are the HartreeFock... Real versus artifactual symmetry-breaking effects in HartreeFock, density-functional, and coupled... the relative abilities of HartreeFock, density-functional theory DFT , and ... |
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Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech |
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Collection: Chemistry |
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| 39 | 5August 1994 ChemicalPhysicsLetters225 (1994) 41O-415 | ||
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Summary: 5August 1994 CHEMICAL PHYSICS LETTERS ChemicalPhysicsLetters225 (1994) 41O-415 An ab initio... calculations on the transition states and reaction paths for SiHz + Fz+ SiH2F2. 2. Method Ab initio molecular... in Fig. 2. Syn pathway. Our earlier Hartree-Fock calcula- tions [ 61 yielded a ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 40 | Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials | ||
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Summary: to infinity L . In general, the HartreeFock self-consistent field HF-SCF energy converges more slowly... core. This question is addressed by comparing results based on pseudopotentials with other ab initio... are presented, followed by a sum- mary and discussion given in Sec. IV. II. HARTREEFOCK ENERGY ... |
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Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 41 | MOLECULARPHYSICS,1995, VOL.85, NO. 3, 671-673 RESEARCH NOTE | ||
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Summary: , tetrachlorocyclopropene, have recently been studied in a series of ab initio calculations [1-3]. The antisymmetric part... ]. The possibility of comparing the ab initio value of this quantity with experiment makes C3C14particularly... disappointing. Namely, there was no agreement between the ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 42 | Hartree-Fock-Bogoliubov Calculations in the UCOM Framework H. Hergert and R. Roth | ||
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Summary: Hartree-Fock-Bogoliubov Calculations in the UCOM Framework H. Hergert and R. Roth Institut f... be probed experimentally, providing a strong motivation for theoretical studies using ab initio ap- proaches... for the description of open-shell nuclei in a Hartree- Fock-Bogoliubov framework. ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 43 | 3 January 1997 Chemical PhysicsLetters 264 (1997) 17-23 | ||
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Summary: 1996;in finalform29 October 1996 Abstract The Hartree-Fock limit is determined for the molecular dipole... , but not with the experimentally derived components of the g tensor nor with the experimental quadrupole moment. The Hartree-Fock... convergence in ab initio calculations of molecular magnetic ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 44 | ELSEVIER Chemical Physics 201 (1995) 1-21 Momentum profiles for open shell molecules: studies of the | ||
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Summary: molecules: studies of the HOMOs of NO, 0 2 and NO 2 by electron momentum spectroscopy and SCF, post-Hartree-Fock... test of basis set effects and the quality of ab initio methods in the description of these open shell... momentum profiles from several basis sets calculated at the level of the target ... |
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Source: Wang, Yan Alexander - Department of Chemistry, University of British Columbia |
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Collection: Chemistry |
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| 45 | 12August 1994 Chemical Physics Letters 226 ( 1994) I-10 | ||
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Summary: a complete ab initio nuclear magnetic resonance spectrum. All parameters in the spin Hamiltonian have been... . In recent years, there has been an increased interest in the ab initio calcu- lation of nuclear shieldings... gauges for localized orbitals) [ 1,2], the LORG The accuracy of ab ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 46 | Universite de Cergy-Pontoise Syst`emes quantiques `a grand nombre de particules | ||
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Summary: , puis le mod`ele de Hartree-Fock-Bogoliubov pour un syst`eme de fermions interagissant avec une force de... . Ensuite, nous construisons deux mod`eles de type Hartree-Fock pour des syst`emes infinis. Le premier est... ¨odinger, mod`ele Hartree-Fock, mod`ele Hartree-Fock-Bogoliubov, limite thermodynamique, ... |
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Source: Pravda-Starov, Karel - Département de Mathématiques, Université de Cergy-Pontoise |
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Collection: Mathematics |
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| 47 | Universite de Cergy-Pontoise Syst`emes quantiques `a grand nombre de particules | ||
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Summary: ´electrons dans une mol´ecule ou un atome, puis le mod`ele de Hartree-Fock-Bogoliubov pour un syst`eme de... interagissant avec la force de Coulomb. Ensuite, nous construisons deux mod`eles de type Hartree-Fock pour des... - mie quantique, ´equation de Schr¨odinger, mod`ele Hartree-Fock, mod`ele ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 48 | Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem | ||
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Summary: Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign... over other ab initio quantum Monte Carlo methods for fermions, as it does not seem to require... stabilization can be achieved when an approximate HartreeFock density is used, ... |
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Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 49 | Polarizability of closed shell atoms and ions in LDA G. Bbel, A. Longinotti and F. G. Fumi | ||
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Summary: initio et des valeurs expérimentales. Pour les ions négatifs l'accord avec les calculs Hartree-Fock... alors que l'interaction de configuration ab initio augmente la polarisabilité de 40-60 % pour le F- et... and the alkali ions are within a few percent of the values obtained by ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 50 | Volume 189, number 45 CHEMICAL PHYSICS LETTERS 14 February 1992 Spin eigenstate-dependent Hartree-Fock molecular dynamics | ||
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Summary: traditional Gaussian basis sets and Hartree-Fock theory into a similar ab initio molecular dynamics scheme... Volume 189, number 45 CHEMICAL PHYSICS LETTERS 14 February 1992 Spin eigenstate-dependent Hartree-Fock... November I99 I For the first time we present a fully ab ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 51 | On the thermodynamic limit for Hartree-Fock type models | ||
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Summary: On the thermodynamic limit for Hartree-Fock type... on the Hartree-Fock type models. * * For the reduced Hartree-Fock models, we prove the existence... * *e Hartree-Fock model, and prove that it is well |
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Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine |
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Collection: Mathematics |
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| 52 | Ab initio computation of molecular singlettriplet energy dierences using auxiliary eld Monte Carlo | ||
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Summary: Ab initio computation of molecular singlet±triplet energy dierences using auxiliary ®eld Monte... . The phenomenological magnetic coupling con- stants can be determined directly from ab initio electronic structure... 9 - 2 6 1 4 ( 0 1 ) 0 0 7 2 3 - 0 #12;Thus, Jab can be estimated from ... |
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Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 53 | Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\H2CO: Direct classical trajectory | ||
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Summary: , Hase, and Schlegel28 performed ab initio direct trajectory calculations at the HartreeFock level... Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\H2¿CO: Direct... with experiment than the previous HartreeFock direct ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 54 | Max-Planck-Institut fur Mathematik | ||
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Summary: operators in the Hartree-Fock equation is supplemented by the usage of recent quantics-TT (QTT) formats... , the grid-based approximation of the Hartree-Fock equation allows to gain a guaranteed accuracy... calculations, Hartree-Fock equation, Coloumb and exchange matrices. AMS Subject Classification: 65F30, 65F50 |
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Source: Max-Planck-Institut für Mathematik in den Naturwissenschaften |
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Collection: Multidisciplinary Databases and Resources ; Mathematics |
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| 55 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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Summary: atom as one does in the Hartree-Fock method and other ab initio methods using atomic orbitals... LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab ... |
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Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 56 | (Quantum Molecular Dynamics Method) (Classical Molecular Dynamics Method) | ||
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Summary: .1.1) Schrödinger 00 HE = (10.1.4) Born-Oppenheimer B-O B-O (Self-Consistent Field, SCF) Hartree-Fock (HF... ) MP2, MP4 CI (4,5) (DFT)(6,7) #12;6 Gaussian03 VASP (Vienna Ab-initio Simulation Package... -Parrinello Car-Parrinello Hückel Hückel (5) Tight Binding Hückel 10.1.3 a. Hartree-Fock ... |
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Source: Maruyama, Shigeo - Department of Mechanical Engineering, University of Tokyo |
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Collection: Materials Science |
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| 57 | Benchmarking GW against exact diagonalization for semiempirical models K. Kaasbjerg1 | ||
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Summary: potentials by 0.15 eV on average corresponding to 3%. One-shot G0W0 calculations starting from Hartree-Fock... -energy on the molecular excitation energies is shown to be similar to the inclusion of final-state relaxations in Hartree-Fock... regarding the performance of GW as those reported here.30 Ab initio ... |
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Source: Thygesen, Kristian - Center for Atomic-scale Materials Design, Danmarks Tekniske Universitet |
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Collection: Materials Science |
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| 58 | HARTREE-FOCK EVALUATIONS OF SPECIFIC-MASS ISOTOPE SHIFTS | ||
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Summary: , the Hartree-Fock method yields an ab initio evaluation of the specific mass shift which is correct in sign... 19 HARTREE-FOCK EVALUATIONS OF SPECIFIC-MASS ISOTOPE SHIFTS J. BAUCHE Laboratoire Aimé Cotton, CNRS... précédent sur la série 3d, des déplacements spécifiques de masse sont calculés, par la ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 59 | Surface Science 457 (2000) L342L346 www.elsevier.nl/locate/susc | ||
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Summary: . Dovesi, C. Roetti, in: HartreeFock Ab Initio [1] N.N. Greenwood, A. Earnshaw, Chemistry of the Ele... O(101:0) surface has been determined by using ab initio, all-electron total energy calculations... reserved. Keywords: Ab initio quantum ... |
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Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London |
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Collection: Materials Science |
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| 60 | JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au n012, Tome 48, decembre 1987 | ||
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Summary: PROCESSES FOR MOLECULES : AN AB INITIO STUDY FOR THE N, 0 MOLECULE F.P. LARKINS and R.A. PHILLIPS Department... - The oxygen and nitrogen X-ray spectra for the N20 molecule--- have been calculated using an ab initio... molecular orbital method a t the relaxed Hartree ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 61 | Frozen local hole approximation and Uwe Birkenheuer | ||
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Summary: local Hartree-Fock HF hole states, i.e., N-1 -particle determinants in which the electron has been... to relax during a Hartree-Fock calculation. Such a local view on core holes in bulk materials is also... . THEORETICAL BACKGROUND Starting point for our correlation calculations is the Hartree-Fock HF ground state |
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Source: Birkenheuer, Uwe - Max-Planck-Institut für Physik komplexer Systeme |
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Collection: Physics ; Chemistry |
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| 62 | Nuclear Structure in the UCOM Framework: From Realistic Interactions to Collective Excitations | ||
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Summary: of the correlated interaction within Hartree-Fock, many-body perturba- tion theory, and Random Phase Approximation... structure, realistic interactions, Unitary Correlation Operator Method, no-core shell model, Hartree-Fock... -precision nucleon- nucleon scattering data. These potentials are used in ab initio ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 63 | A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 | ||
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Summary: been the subject of an ab initio study by the authors, employing Hartree-Fock theory and density... frequency-dependent response functions-- are computed within Hartree-Fock, density-functional, and coupled... an understanding of the molecu- lar properties of benzene.39 In a Hartree-Fock ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 64 | pr sent e pour l'obtention du titre de DOCTEUR DE L'ECOLE NATIONALE | ||
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Summary: solution des quations de Hartree-Fock 99 1 Introduction... . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99 2 SCF algorithms for the Hartree-Fock equations . . . . . . . . 101 2.1 Basics on the Hartree-Fock... Presentation of the models . . . . . . . . . . . . . . . . . . . . 134 2.1 The spinless real ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 65 | pr sent e pour l'obtention du titre de DOCTEUR DE L'ECOLE NATIONALE | ||
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Summary: solution des quations de Hartree-Fock 99 1 Introduction... . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99 2 SCF algorithms for the Hartree-Fock equations . . . . . . . . 101 2.1 Basics on the Hartree-Fock... of the models . . . . . . . . . . . . . . . . . . . . 134 2.1 The spinless real ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 66 | UCOM-Hartree-Fock with Realistic NN-Interactions H. Hergerta,b | ||
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Summary: UCOM-Hartree-Fock with Realistic NN-Interactions H. Hergerta,b , R. Rothb , P. Papakonstantinoub... . Within the UCOM-Hartree-Fock scheme, it is possible to perform calculations using a realistic NN... in Hartree-Fock, No-Core Shell Model, RPA calculations, etc. Bare realistic interactions usually feature both |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 67 | The prediction of molecular equilibrium structures by the standard electronic wave functions | ||
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Summary: as predicted by the following standard electronic ab initio models: HartreeFock HF theory, Mo... are on the average reduced by 0.8 pm at the HartreeFock level and by 1.6 pm at the correlated levels. From cc... . © 1997 American Institute of Physics. S0021-9606 97 01215-4 I. INTRODUCTION In ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 68 | Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom | ||
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Summary: 885 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom A. L. A... in the lNl' configurations, we have computed ab initio, by means of the MCHF method, the electronic hfs... of the Multiconfigurational Hartree-Fock method (MCHF). In § 2, we briefly recall ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 69 | fur Mathematik in den Naturwissenschaften | ||
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Summary: ŠܹÈÐ Ò ¹ÁÒר ØÙØ f¨ur Mathematik in den Naturwissenschaften Leipzig Computation of the Hartree-Fock... .: 25 2009 #12;#12;Computation of the Hartree-Fock Exchange by the Tensor-structured Methods Venera... of the exchange part of the Fock operator in the Hartree-Fock equation which is the (non- local) integral ... |
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Source: Max-Planck-Institute for Mathematics in the Sciences (MIS) |
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Collection: Mathematics |
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| 70 | MOLECULAR PHYSICS, 2002, VOL. 100, NO. 2, 265272 Development of a force eld for molecular simulation of the phase | ||
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Summary: and electrostatic terms to describe the non-bonded interactions. Ab initio quantum calculations have been carried... model that is ®tted to liquid state thermodynamic properties in addition to ab initio calculations... of calculation were performed, ab initio ... |
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Source: McCabe, Clare - Department of Chemical and Biomolecular Engineering, Vanderbilt University |
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Collection: Computer Technologies and Information Sciences ; Engineering |
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| 71 | The molecular structure of ferrocene Henrik Koch and Poul Jo"rgensen | ||
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Summary: cyclopentadienyl distance in ferrocene has been determined using ab initio coupled-cluster theory. At the CCSD level, a TZV2... to calculate accurately using the standard techniques of ab initio quantum chemistry. A notoriously difficult... failed. Thus, an early Hartree ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 72 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: of ab initio methods such as HF (Hartree-Fock) and DFT (density functional method) are typically limited... New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... Benchmark full quantum mechanical Hartree-Fock calculation has been ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 73 | MESURE DES SECTIONS EFFICACES DIFFRENTIELLES TOTALES DE DIFFUSION DES LECTRONS DE 40 keV PAR L'ATOME D'ARGON. | ||
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Summary: efficaces différentielles totales calculées à partir de fonctions d'onde de Hartree- Fock et à partir de... with theoretical total differential cross sections calculated from Hartree-Fock wave functions and from corre... - tion du systeme d'equations de Hartree-Fock-Roothan rendent bien compte des ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 74 | Analytical HartreeFock Gradients for Periodic Systems | ||
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Summary: , C. HartreeFock Ab Initio Treatment of Crystalline Systems; Berthier, G., et al.; Lecture Notes... Analytical HartreeFock Gradients for Periodic Systems K. DOLL,1 V. R. SAUNDERS,1 N. M. HARRISON1... ; accepted 13 November 2000 ABSTRACT: We present the theory of analytical HartreeFock ... |
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Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London |
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Collection: Materials Science |
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| 75 | Calculation of properties of crystalline lithium hydride using correlated wave function theory S. J. Nolan,1 M. J. Gillan,2,3 D. Alf,2,3,4 N. L. Allan,1 and F. R. Manby1 | ||
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Summary: and finite-cluster electronic structure calculations. The Hartree- Fock contributions are taken from earlier... of the correlation energy is combined with periodic Hartree-Fock HF calculations to estimate properties... cohesive energy can be decomposed into Hartree-Fock and correlation contributions Ecoh = ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 76 | J. Phys. Chem. 1984, 88, 1485-1490 1485 ponents have been attributed to a fast, nonergodic decomposition | ||
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Summary: convention is used in all plots. carried out Hartree-Fock and configuration interaction calcula- tions on two... . Note that Hartree-Fock prefers the 6B1state by 54 kcal, whereas the basic GVB description (GVB... for CrCH2+. Why does Hartree-Fock theory not lead to the correct ground state? The reason is that ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 77 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY J. Phys. Org. Chem. 2004; 17: 913933 | ||
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Summary: solution of the many-particle Schro¨dinger equation. N-particle space and coupled-cluster theory HartreeFock... -electron density of the uncorrelated HartreeFock state j12 gi; to the right, we have plotted the density... , such as those considered here, the spin orbitals in the HartreeFock state Eqn (4) occur in pairs, with ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 78 | Generalization of Cramer's rule and its application to The projection of Hartree-Fock wave function | ||
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Summary: 1 Generalization of Cramer's rule and its application to The projection of Hartree-Fock wave... Hill-Wheeler projection operator to Hartree-Fock wave function, and to derive Löwdin formula... The Hartree-Fock variationnelle method provides an approximate determination of ground states and ground state |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 79 | Computational Strategies for Evaluating Barrier Heights for Gas-Phase Reactions of Lithium Enolates | ||
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Summary: reactions by using several different ab initio and density functional theory (DFT) methods to determine... activation energies, making Hartree-Fock meth- ods unreliable. Correlation is included in post Hartree- Fock... -32 The purpose of this study is to compare ... |
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Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University |
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Collection: Chemistry |
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| 80 | Nuclear Structure and Response based on Correlated Realistic NN interactions | ||
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Summary: UCOM in Hartree-Fock, perturbation-theory and RPA calculations and we study the ground-state properties of various... offers the prospect of ab initio calculations in nuclei, regardless of their mass number. It can be used... ; Unitary Correlation Operator Method; Hartree-Fock; RPA; Long-range correlations; ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 81 | Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules | ||
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Summary: -group thermo- chemistry. The popular B3LYP Refs. 1 and 2 functional has 20% nonlocal HartreeFock exchange... is intrinsically linked to the intro- duction of an amount of HartreeFock exchange close to that proposed by Becke... 8 The fraction of HartreeFock exchange in these functions ranges from 0% to 100%. Even the local ... |
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Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota |
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Collection: Chemistry |
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| 82 | Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules | ||
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Summary: - basis sets. Spectroscopic constants were predicted ab initio using HartreeFock, coupled... . The aug-cc-pVTZ average ab- solute errors for CCSD, BLYP, and B3LYP are about 5%, with the Hartree-Fock... . Predictions using HartreeFock, coupled-cluster singles and ... |
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Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology |
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Collection: Chemistry |
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| 83 | fur Mathematik in den Naturwissenschaften | ||
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Summary: the ab initio Hartree-Fock and density functional theory methods, reducing the dimensionality... illustrations 4.1 General discussion Our algorithm for the ab initio solution of the Hartree-Fock equation... of the Fock operator enable numerical solution of the ... |
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Source: Max-Planck-Institute for Mathematics in the Sciences (MIS) |
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Collection: Mathematics |
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| 84 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 37533763 PII: S0953-4075(04)82115-1 | ||
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Summary: . In the practical implementations of the two approaches--using, for example, the CCSD method--the HartreeFock... CCSD response properties are evaluated), the HartreeFock orbitals are not allowed to relax... be implemented into an existing nonrelativistic ab initio electronic-structure code by regarding ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 85 | Exact-exchange density-functional calculations for noble-gas solids R. J. Magyar,1 | ||
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Summary: popular ab initio method to calculate ground-state properties of atoms, molecules, and solids.13 Its... (r). Neglecting correlation, the total-energy functional has apparently the form of a Hartree-Fock expres- sion... for the total energy. However, the EXX method and the Hartree-Fock method differ because ... |
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Source: Burke, Kieron - Department of Chemistry, University of California, Irvine; Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin |
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Collection: Chemistry ; Physics |
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| 86 | ForPeerReview First-principles calculation of second-order elastic constants | ||
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Summary: and results com- pared. The Hartree-Fock potential and density functional theory are used for the exchange... , and faster computers, it is now pos- sible to use ab initio techniques to calculate the second-order elastic... potentials going beyond Hartree-Fock (HF) and more accurate basis sets than were pre- ... |
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Source: Perger, Warren F. - Departments of Electrical and Computer Engineering & Physics, Michigan Technological University |
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Collection: Physics |
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| 87 | Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids | ||
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Summary: of the surface complex is detected with all laser lines. The spectral interpretation is aided using Hartree-Fock... proved to be superior compared to conventional ab initio methods in computing quantitative vibrational... have previously used Hartree-Fock and semiempirical methods to model SERS spectra and ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 88 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
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Summary: complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... -row elements. In our semi-empirical calculations we used the INDO semi-empirical parameterisations of ... |
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Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 89 | Diploma thesis Nonequilibrium Green functions approach to | ||
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Summary: approximations for the self-energy 29 4.1. Hartree-Fock... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45 6. Roothaan-Hartree-Fock formalism 47 6.1. Overview... 4 collects the considered self-energy expressions. They include the Hartree-Fock approximation |
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Source: Bonitz, Michael - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel |
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Collection: Physics |
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| 90 | Diploma thesis Nonequilibrium Green's function approach to | ||
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Summary: . . . . . . . . . . . . . . . . . . . . . . . . . . 28 4. Numerical procedure and implementation 31 4.1. Solving the Hartree-Fock equations... . . . . . . . . . . . . . . . . . . . . . . . . . . 31 4.1.1. Hartree-Fock eigenvalues and convergence properties . . . . . . . . . . . . 34 4... .1.2. Hartree-Fock orbital (HFO) ... |
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Source: Bonitz, Michael - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel |
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Collection: Physics |
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| 91 | Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants | ||
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Summary: -Dependent Orbitals and Orbital Connections 310 VI. The ab Initio Calculation of NMR Parameters 311 A. Hartree-Fock... Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants... for Nonvariational Wave Functions 306 V. The Electronic Hamiltonian for ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 92 | A Single Transition State Serves Two Mechanisms. The Branching Ratio for CH2O-+ CH3Cl on Improved Potential Energy Surfaces | ||
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Summary: the Hartree-Fock potential energy surface by fitting functions to the G3 energetics. Ab initio classical... for this reaction has been studied by ab initio molecular dynamics (AIMD). The energies of transition states... by the G3 and CBS-QB3 methods. A bond additivity correction has been ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 93 | Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means of Density Functional Theory | ||
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Summary: and with calculations using Hartree-Fock theory. Different standard exchange-correlation functionals have been discussed... . The quality of the computed DFT-level XE spectra is comparable to what is obtained using Hartree-Fock theory... improves the problem of uncorre- lated reference states in the ab initio ... |
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Source: Pettersson, Lars - Department of Physics, Stockholms Universitet |
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Collection: Physics ; Chemistry |
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| 94 | A closed-shell coupled-cluster treatment of the BreitPauli first-order relativistic energy correction | ||
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Summary: for a series of small and light molecules, at the HartreeFock and coupled-cluster levels of theory... - velocity term2,3 . Indeed, applied at the HartreeFock level to molecules with light atoms, the Cowan... at the HartreeFock level and at the highly correlated coupled-cluster singles-and- doubles triples CCSD T full |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 95 | MO and DFT approaches to the calculation of Xray absorption/emission spectra of Nitrogen atom adsorbed on | ||
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Summary: (100) sur face. We employ both HartreeFock and gradient corrected Density Functional (DFT) techniques... implemented theoretical treatments of both XES [28] and XAS [29] within a direct HartreeFock SCF approach... to generate theoretical absorption as well as emission spectra both at the HartreeFock SCF (HFSCF) and DFT |
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Source: Pettersson, Lars - Department of Physics, Stockholms Universitet |
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Collection: Physics ; Chemistry |
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| 96 | Calculation of electric dipole hypershieldings at the nuclei in the HellmannFeynman approximation | ||
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Summary: at the HartreeFock level of theory in the HellmannFeynman approximation. The nuclear electric hypershieldings... theorem provide useful criteria for basis-set completeness and for near HartreeFock quality of nuclear... generally of any molecular property. TABLE I. HartreeFock values of electric hypershieldings at the H2O |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 97 | Calculation of band gaps in molecular crystals using hybrid functional theory | ||
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Summary: [4]. The ability of DFT to provide accu- rate, ab initio, ground-state properties in molecules... to the typical computational complexity involved. At the time of one of the first ab initio molecular crystal... , for comparison, a Hartree-Fock (HF) potential was used. 4 Results Figure 1 ... |
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|
Source: Perger, Warren F. - Departments of Electrical and Computer Engineering & Physics, Michigan Technological University |
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Collection: Physics |
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| 98 | surface science ELSEVIER Surface Science384 (1997) 192 200 | ||
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Summary: surface science ELSEVIER Surface Science384 (1997) 192 200 An ab initio Hartree-Fock study... Abstract Ab initio spin-unrestricted periodic Hartree Fock calculations have been used to study... . 2. Computational method The all-electron ... |
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|
Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London |
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Collection: Materials Science |
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| 99 | Accurate dipole moments from HartreeFock calculations by means of class IV charges | ||
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Summary: not found in the training set. The results demonstrate that this new CM2 model based on ab initio HartreeFock... charges; but this is not the case when ab initio HartreeFock or DFT wave functions are employed. Second... expect ab ... |
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|
Source: Xing, Jianhua - Department of Biological Sciences, Virginia Tech |
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Collection: Biology and Medicine ; Physics |
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| 100 | Experimental proof of configuration interaction on the hyperfine structure of the 57Fe atom | ||
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Summary: radial integrals makes these integrals suitable for a comparison with ab initio theoretical calculations... ) of the iron atom is much greater. The ab initio theoretical calculations by Rosen and Lindgren [7] bearing... as Bagus and Liu [9], used unrestricted Hartree-Fock (UHF) wave ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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