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Sample search results for: ab initio hartree-fock

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1 246 List Of Abbreviations List Of Abbreviations
 

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 ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
2 Charge renormalization at the large-D limit for diatomic molecules R. Bleil, A. Faliks, M. Miletic, and S. Kais
 

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 ...

  

Source: Kais, Sabre - Birck Nanotechnology Center & Department of Chemistry, Purdue University

 

Collection: Chemistry ; Physics

 
3 Hartree-Fock approximation and Electronic Structures Physics 617, Texas A&M University, J. H. Ross Sept. 7 2007
 

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

  

Source: Ross, Joseph - Department of Physics and Astronomy, Texas A&M University

 

Collection: Physics

 
4 Abstract. Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
5 High-Precision Calculation of Hartree-Fock Energy of Crystals
 

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

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
6 HartreeFock orbital instability envelopes in highly correlated single-reference wave functions
 

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

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

 
7 Geometrical derivatives and magnetic properties in atomic-orbital density-based HartreeFock theory
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
8 COMMUNICATIONS Some reasons not to use spin projected density functional theory
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
9 Nuclear shielding constants by density functional theory with gauge including atomic orbitals
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
10 University of Washington Department of Physics PHYSICS COLLOQUIUM
 

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 ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
11 J. Phys.: Condens. Matter 8 (1996) 39934000. Printed in the UK The high-pressure phase transitions of silicon and gallium
 

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 ...

  

Source: Pandey, Ravi - Department of Physics, Michigan Technological University

 

Collection: Physics

 
12 The static polarizability of oligomers In this chapter we show our results for the static polarizability of oligomers of several polymeric
 

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 ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
13 Variational quantum Monte Carlo ground state of GaAs H. Eckstein and W. Schattke
 

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 ...

  

Source: Schattke, Wolfgang - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel

 

Collection: Physics

 
14 Ionic solids at elevated temperatures and high pressures: MgF2 G. D. Barrera,a)
 

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 ...

  

Source: Kantorovich, Lev - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

 
15 DOI: 10.1126/science.1198191 , 1387 (2011);331Science
 

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

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

 
16 Accepted for publication in Nucl. Instr. Meth. Phys. Res. B. c fl Elsevier Science
 

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 ...

  

Source: Nordlund, Kai - Accelerator Laboratory, University of Helsinki

 

Collection: Physics

 
17 Unique Solutions to Hartree-Fock Equations for Closed Shell Atoms
 

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 ...

  

Source: Mathematical Physics Preprint Archive

 

Collection: Mathematics

 
18 Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
19 An Introduction to Hartree-Fock Molecular Orbital C. David Sherrill
 

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

  

Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology

 

Collection: Chemistry

 
20 Ohio University Department of Mathematics1
 

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 ...

  

Source: Mohlenkamp, Martin J. - Department of Mathematics, Ohio University

 

Collection: Mathematics


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21 Recent mathematical results on the quantum modeling of crystals
 

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 ...

  

Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine

 

Collection: Mathematics

 
22 Recent mathematical results on the quantum modeling of crystals
 

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 ...

  

Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine

 

Collection: Mathematics

 
23 KH Computational Physics-2009 Hartree-Fock Method Hartree-Fock
 

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 ...

  

Source: Haule, Kristjan - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics

 
24 Hartree-Fock orbitals for complex-scaled configuration interaction calculation of highly excited Feshbach resonances
 

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

  

Source: Moiseyev, Nimrod - Department of Chemistry, Technion, Israel Institute of Technology

 

Collection: Chemistry ; Physics

 
25 Analytical calculation of nuclear magnetic resonance indirect spinspin coupling constants at the generalized gradient approximation and
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
26 Comparison study of the prediction of Raman intensities using electronic structure methods
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
27 C7-174 JOURNAL DE PHYSIQUE Colloque C7, supplment au n 12, Tome 37, Dcembre 1976 LCAO-MO-MATRIX METHOD FOR MANY ELECTRON SYSTEMS
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
28 J. Phys. Chem. 1988, 92, 3029-3033 Gaussian Basis Sets for High-Quality ab Initio Calculations
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
29 Top Downloaded Articles in 2010
 

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

  

Source: Grant, James D.E. - Fakultät für Mathematik, Universität Wien

 

Collection: Mathematics

 
30 A STUDY OF OMEPRAZOLE BEHAVIOR Aline Thas Bruni (PG), Mrcia M.C. Ferreira (PQ),
 

Summary:  calculated by ab-initio method at Hartree-Fock level using a 6-31G** basis set. From the conformational study

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
31 Sternheimer shieldings and EFG polarizabilities: a density-functional theory study
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
32 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

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 ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
33 Molecular Orbita I and Contiguration-Mixing Ideas
 

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 ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
34 Highly accurate ab initio computation of thermochemical data
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
35 J. Am. Chem. SOC.1994,116, 10135-10140 10135 Magnetizability of Hydrocarbons
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
36 On the thermodynamic limit for HartreeFock type models \Lambda
 

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 ...

  

Source: Mathematical Physics Preprint Archive

 

Collection: Mathematics

 
37 On the thermodynamic limit for HartreeFock type models
 

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 ...

  

Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine

 

Collection: Mathematics

 
38 Real versus artifactual symmetry-breaking effects in HartreeFock, density-functional, and coupled-cluster methods
 

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 ...

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

 
39 5August 1994 ChemicalPhysicsLetters225 (1994) 41O-415
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
40 Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials
 

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 ...

  

Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry


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41 MOLECULARPHYSICS,1995, VOL.85, NO. 3, 671-673 RESEARCH NOTE
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
42 Hartree-Fock-Bogoliubov Calculations in the UCOM Framework H. Hergert and R. Roth
 

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. ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
43 3 January 1997 Chemical PhysicsLetters 264 (1997) 17-23
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
44 ELSEVIER Chemical Physics 201 (1995) 1-21 Momentum profiles for open shell molecules: studies of the
 

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 ...

  

Source: Wang, Yan Alexander - Department of Chemistry, University of British Columbia

 

Collection: Chemistry

 
45 12August 1994 Chemical Physics Letters 226 ( 1994) I-10
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
46 Universite de Cergy-Pontoise Syst`emes quantiques `a grand nombre de particules
 

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, ...

  

Source: Pravda-Starov, Karel - Département de Mathématiques, Université de Cergy-Pontoise

 

Collection: Mathematics

 
47 Universite de Cergy-Pontoise Syst`emes quantiques `a grand nombre de particules
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
48 Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem
 

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, ...

  

Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
49 Polarizability of closed shell atoms and ions in LDA G. Bbel, A. Longinotti and F. G. Fumi
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
50 Volume 189, number 45 CHEMICAL PHYSICS LETTERS 14 February 1992 Spin eigenstate-dependent Hartree-Fock molecular dynamics
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
51 On the thermodynamic limit for Hartree-Fock type models
 

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

  

Source: Catto, Isabelle - Centre De Recherche en Mathématiques de la Décision, Université Paris-Dauphine

 

Collection: Mathematics

 
52 Ab initio computation of molecular singlettriplet energy dierences using auxiliary eld Monte Carlo
 

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 ...

  

Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
53 Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\H2CO: Direct classical trajectory
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
54 Max-Planck-Institut fur Mathematik
 

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

  

Source: Max-Planck-Institut für Mathematik in den Naturwissenschaften

 

Collection: Multidisciplinary Databases and Resources ; Mathematics

 
55 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

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 ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
56 (Quantum Molecular Dynamics Method) (Classical Molecular Dynamics Method)
 

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 ...

  

Source: Maruyama, Shigeo - Department of Mechanical Engineering, University of Tokyo

 

Collection: Materials Science

 
57 Benchmarking GW against exact diagonalization for semiempirical models K. Kaasbjerg1
 

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 ...

  

Source: Thygesen, Kristian - Center for Atomic-scale Materials Design, Danmarks Tekniske Universitet

 

Collection: Materials Science

 
58 HARTREE-FOCK EVALUATIONS OF SPECIFIC-MASS ISOTOPE SHIFTS
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
59 Surface Science 457 (2000) L342L346 www.elsevier.nl/locate/susc
 

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 ...

  

Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London

 

Collection: Materials Science

 
60 JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au n012, Tome 48, decembre 1987
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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61 Frozen local hole approximation and Uwe Birkenheuer
 

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

  

Source: Birkenheuer, Uwe - Max-Planck-Institut für Physik komplexer Systeme

 

Collection: Physics ; Chemistry

 
62 Nuclear Structure in the UCOM Framework: From Realistic Interactions to Collective Excitations
 

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 ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
63 A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
64 pr sent e pour l'obtention du titre de DOCTEUR DE L'ECOLE NATIONALE
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
65 pr sent e pour l'obtention du titre de DOCTEUR DE L'ECOLE NATIONALE
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
66 UCOM-Hartree-Fock with Realistic NN-Interactions H. Hergerta,b
 

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

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
67 The prediction of molecular equilibrium structures by the standard electronic wave functions
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
68 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
69 fur Mathematik in den Naturwissenschaften
 

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 ...

  

Source: Max-Planck-Institute for Mathematics in the Sciences (MIS)

 

Collection: Mathematics

 
70 MOLECULAR PHYSICS, 2002, VOL. 100, NO. 2, 265272 Development of a force eld for molecular simulation of the phase
 

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 ...

  

Source: McCabe, Clare - Department of Chemical and Biomolecular Engineering, Vanderbilt University

 

Collection: Computer Technologies and Information Sciences ; Engineering

 
71 The molecular structure of ferrocene Henrik Koch and Poul Jo"rgensen
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
72 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
 

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 ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
73 MESURE DES SECTIONS EFFICACES DIFFRENTIELLES TOTALES DE DIFFUSION DES LECTRONS DE 40 keV PAR L'ATOME D'ARGON.
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
74 Analytical HartreeFock Gradients for Periodic Systems
 

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 ...

  

Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London

 

Collection: Materials Science

 
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
 

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 = ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
76 J. Phys. Chem. 1984, 88, 1485-1490 1485 ponents have been attributed to a fast, nonergodic decomposition
 

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 ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
77 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY J. Phys. Org. Chem. 2004; 17: 913933
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
78 Generalization of Cramer's rule and its application to The projection of Hartree-Fock wave function
 

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
79 Computational Strategies for Evaluating Barrier Heights for Gas-Phase Reactions of Lithium Enolates
 

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 ...

  

Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University

 

Collection: Chemistry

 
80 Nuclear Structure and Response based on Correlated Realistic NN interactions
 

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; ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

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
 

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 ...

  

Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota

 

Collection: Chemistry

 
82 Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
 

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 ...

  

Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology

 

Collection: Chemistry

 
83 fur Mathematik in den Naturwissenschaften
 

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 ...

  

Source: Max-Planck-Institute for Mathematics in the Sciences (MIS)

 

Collection: Mathematics

 
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
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
85 Exact-exchange density-functional calculations for noble-gas solids R. J. Magyar,1
 

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 ...

  

Source: Burke, Kieron - Department of Chemistry, University of California, Irvine; Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin

 

Collection: Chemistry ; Physics

 
86 ForPeerReview First-principles calculation of second-order elastic constants
 

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- ...

  

Source: Perger, Warren F. - Departments of Electrical and Computer Engineering & Physics, Michigan Technological University

 

Collection: Physics

 
87 Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
88 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

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 ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

 
89 Diploma thesis Nonequilibrium Green functions approach to
 

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

  

Source: Bonitz, Michael - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel

 

Collection: Physics

 
90 Diploma thesis Nonequilibrium Green's function approach to
 

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) ...

  

Source: Bonitz, Michael - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel

 

Collection: Physics

 
91 Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
92 A Single Transition State Serves Two Mechanisms. The Branching Ratio for CH2O-+ CH3Cl on Improved Potential Energy Surfaces
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
93 Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means of Density Functional Theory
 

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 ...

  

Source: Pettersson, Lars - Department of Physics, Stockholms Universitet

 

Collection: Physics ; Chemistry

 
94 A closed-shell coupled-cluster treatment of the BreitPauli first-order relativistic energy correction
 

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

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
95 MO and DFT approaches to the calculation of Xray absorption/emission spectra of Nitrogen atom adsorbed on
 

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

  

Source: Pettersson, Lars - Department of Physics, Stockholms Universitet

 

Collection: Physics ; Chemistry

 
96 Calculation of electric dipole hypershieldings at the nuclei in the HellmannFeynman approximation
 

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

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
97 Calculation of band gaps in molecular crystals using hybrid functional theory
 

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 ...

  

Source: Perger, Warren F. - Departments of Electrical and Computer Engineering & Physics, Michigan Technological University

 

Collection: Physics

 
98 surface science ELSEVIER Surface Science384 (1997) 192 200
 

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 ...

  

Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London

 

Collection: Materials Science

 
99 Accurate dipole moments from HartreeFock calculations by means of class IV charges
 

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 ...

  

Source: Xing, Jianhua - Department of Biological Sciences, Virginia Tech

 

Collection: Biology and Medicine ; Physics

 
100 Experimental proof of configuration interaction on the hyperfine structure of the 57Fe atom
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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