| Sample search results for: ab initio relativistic |
| 1 | Plasma Seminar Friday, April 22 @ 12:00 NOON | ||
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Summary: , focusing on the physics model and numerics. I will discuss the issues associated with ab initio numerical... and Plasmas Group at IST Lisbon, is a fully relativistic, massively parallel particle-in-cell code |
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Source: Levine, Alex J. - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Materials Science |
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| 2 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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Summary: .66328045 Relativistic -763.09426510 It would appear that both non-relativistic and relativistic ab initio calculations... LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his ... |
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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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| 3 | Ab initio calculation of the KRb dipole moments S. Kotochigova, P. S. Julienne, and E. Tiesinga | ||
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Summary: relativistic implementations of the method are used. The nonrelativistic approach is based on an ab initio... 1 and relativistic curve 2 calculation. AB INITIO CALCULATION OF THE KRb DIPOLE MOMENTS PHYSICAL... Ab initio ... |
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Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 4 | Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson | ||
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Summary: -diagonal hyperfine ampli- tude Mhf , we perform an ab initio relativistic many-body calculation of Mhf . We find... Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S... interaction mixing amplitude Mhf for the 6s-7s transition in atomic cesium. The ... |
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Source: Johnson, Walter R. - Department of Physics, University of Notre Dame |
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Collection: Physics |
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| 5 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: between ab initio and empirical results improves significantly at the relativistic level. Except... and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 6 | JOURNAL DE PHYSIQUE Colloque C9, supplBment au n012, Tome 48, dkcembre 1987 | ||
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Summary: accurate values for n=l and n=2 level energies in heavy heliumlikeions by ab initio Multiconfiguration... OF RELATIVISTIC EFFECTS IN LITHIUM-LIKE IONS P. INDELICATO National Bureau of Standards' ) , Gaithersburg, MD... isoelectronic series. Relativistic effects on correlation energies and radiative ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 7 | A HCN and HNC Linelist for Astronomy. | ||
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Summary: point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen et al (1985) [1] performed ab initio calculations... levels within the molecule. #12;IV. A New HCN/HNC Global Potential Surface. Our new ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 8 | Oak Ridge National Laboratory David E. Bernholdt, | ||
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Summary: (OCE): Generating Many-Body equations #12;Methods in ab initio quantum chemistry: sums of tensor... Contraction Engine Computer Aided Implementation of Many-Body Methods: The Tensor Contraction Engine #12;ab... initio Quantum Chemistryab initio Quantum Chemistry Array of new ... |
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Source: Baumgartner, Gerald - Department of Computer Science, Louisiana State University; Ramanujam, J. "Ram" - Department of Electrical and Computer Engineering, Louisiana State University |
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Collection: Computer Technologies and Information Sciences |
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| 9 | List of publications (status: principal scientist1 | ||
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Summary: . Vorlaufer Ab initio optical properties of tribological/engineering surfaces Tribol. Lett. 39, 39 (2010). 3... . Szunyogh, and P. Weinberger Abinitio magnetooptical properties of bcc Ni/Ni(100) Phys. Rev. B 77, 064420... (2007). 2. A. Vernes Ab initio magnetooptical Kerr spectra for ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 10 | Ab initio study of P,T-parity violation effects in polar heavy-atom molecules | ||
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Summary: ab initio nonrelativistic calculations of PNC effects in TlF followed by the relativistic scaling... Ab initio study of P,T-parity violation effects in polar heavy-atom molecules Anatoly V. Titov... -atom molecules for PNC experiments because of relativistic ... |
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Source: Titov, Anatoly - Laboratory of Molecular Beams, Petersburg Nuclear Physics Institute |
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Collection: Physics |
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| 11 | DENSITY FUNCTIONAL THEORY OF FIELD THEORETICAL SYSTEMS | ||
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Summary: that the appropriate theory for a fully relativistic ab initio description of atoms and molecules is quantum... background of relativistic density functional theory is emphasized and its consequences for relativistic Kohn... and the importance of relativistic ... |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 12 | Accurate Static Electric Dipole Polarizability Calculations of +3 Charged Lanthanide Ions C. Clavagura, J.P. Dognon | ||
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Summary: , DIRAC, a relativistic ab initio electronic structure program, Release 3.2 (2000), 2000. (8) L. Visscher... of ab initio programs, Birmingham, UK, 2003. (17) K. Faegri, Theor. Chem. Acc. 105 (2001) 252. (18) K... by performing fully relativistic and pseudopotential ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 13 | Talk presented at the conference ``Relativistic Jets in AGN'', Cracow, May 1997, M. Sikora & M. Ostrowski (eds.) | ||
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Summary: in their basic properties (``the universal engine'', Falcke 1996a) and hence one should ab initio assume that all... Talk presented at the conference ``Relativistic Jets in AGN'', Cracow, May 1997, M. Sikora & M... . Ostrowski (eds.) Relativistic Jets in RadioWeak Quasars and LINER Galaxies 1;2 Heino ... |
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Source: Falcke, Heino - Max-Planck-Institut für Radioastronomie |
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Collection: Physics |
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| 14 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 15 | J. Phys. II France 3 (1993) 183-189 FEBRUARY 1993, PAGE 183 Classification | ||
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Summary: and Ra atoms has been investigated at energies below 100 eV. The ab initio calculated polarization... in the relativistic polarized orbital approximation Radoslaw Szmytkowski Institute of Theoretical Physics... +- alkaline-earth atom collisions have been reported. In this paper, we present results of the first ah ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 16 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 17 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 18 | Relativistic ab initio treatment of the second-order spin-orbit splitting potential of rubidium and cesium dimers | ||
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Summary: Relativistic ab initio treatment of the second-order spin-orbit splitting of the a 3 u ¿ potential... of Rb2 and Cs2 using a relativistic ab initio configuration-interaction valence bond method. This so... - spectively. The relativistic ... |
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Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 19 | Full potential linearized-augmented-plane-wave calculations for 5d transition metals using the | ||
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Summary: neglected. I. Introduction and Summary of Results Establishing fully relativisticmethods for ab-initio... the relativistic generalized gradient approximation R. N. Schmid, E. Engel, and R. M. Dreizler Institut fur... /158, A-1060 Wien, Austria Abstract The importance of relativistic exchange-correlation e ects for the de |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 20 | Investigation of He using Configuration Interaction Kyle Rollin | ||
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Summary: 2+ Configuration Interaction is: · Computationally intensive · Methodically exact · An "ab-initio... Se ), He(1 Po ), He(3 Po ) He(3 Pe ) · Relativistic Correction for He Derivation Correction for He... .5/5.0 #12;The Relativistic Correction for He · Correction increasingly important with heavier atoms · Fine |
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Source: Bromley, Michael - Physics Department, San Diego State University |
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Collection: Physics |
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| 21 | Relativistic Density Functional Calculations for Pt2 J. Anton, T. Jacob, and B. Fricke | ||
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Summary: that there was no theoretical ab initio method at that time which could properly include relativistic effects and electron... magnetization lead to very good results which are, in the case of Pt2, even superior to ab initio quantum... Relativistic Density Functional ... |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 22 | Transferable relativistic Dirac-Slater pseudopotentials Ilya Grinberg, Nicholas J. Ramer,* and Andrew M. Rappe | ||
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Summary: calculations for the gold atom as an example of this approach. Ab initio density functional theory1,2 DFT... -state calculations. Various methods have been developed to accomplish these goals. The ab initio pseudopotentials... ARTICLES Transferable relativistic Dirac-Slater ... |
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Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science ; Chemistry |
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| 23 | JOURNAL DE PHYSIQUE Colloque C1, Suppl6ment aU n03, Tome 49, Mars 1988 | ||
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Summary: identified. Ab initio energy level computations using the relativistic parametric potential code RELAC... . The identifications are based on interpolation of previous experimental results, ab initio energy level computations... the ab initio ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 24 | Relativistic electronic structure of the Sr2 molecule Svetlana Kotochigovaa | ||
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Summary: dipole moments of the Sr2 molecule using an ab initio relativistic configuration interaction valence bond... . We apply ab initio relativistic configuration interaction valence bond self-consistent-field method... a computational method capable of per- forming a fully ... |
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Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 25 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
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Summary: The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 26 | IOP PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 095102 (7pp) doi:10.1088/0953-4075/42/9/095102 | ||
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Summary: 19]. Relativistic investigations in an ab initio framework [20, 21] and, more recently, also in the DFT framework... have been performed in an ab initio framework [1113] and using density functional theory (DFT) [14... plane wave method. d Non-relativistic ... |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 27 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 28 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 29 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 30 | Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCNHNC system | ||
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Summary: Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN... . The results of the ab initio calculations at these points for the potential energy, relativistic correction... January 2001; accepted 15 May 2001 ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 31 | Systematic study of the Ib diatomic molecules Cu2 , Ag2, and Au2 using advanced relativistic density functionals | ||
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Summary: the superior performance of the GGA and the competitiveness of DFT methods with conventional ab initio many... Systematic study of the Ib diatomic molecules Cu2 , Ag2, and Au2 using advanced relativistic... -component relativistic density-functional calculations for diatomic molecules with heavy constituents. ... |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 32 | hal-00163406,version1-17Jul2007 Invariance of the relativistic one-particle | ||
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Summary: introduce ab initio a new object in relativistic kinetic theory, the so-called distribution- function... an arbitrary space-like hypersurface in space-time. We have shown that in- troducing this new concept ab initio... hal-00163406,version1-17Jul2007 Invariance of the ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 33 | JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au n012, Tome 48, decembre 1987 | ||
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Summary: C. -Les resultats de calculs ab initio pour les energiesde transition dans l'ion hCliumoTde de l... Ce.Des effetsde retard intenses sontprCdits par les calculs sur certainsniveaux. Abstract. -Ab initio calculation... Clations. L'importance des corrections radiatives pour ce systkme fortement ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 34 | Extension of the binary-encounter-dipole model to relativistic incident electrons Yong-Ki Kim | ||
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Summary: denomi- nator as is the case for most ab initio theories that are ex- pected to be valid for such targets... by Scofield are the only ab initio theories without any adjustable parameters. Except for the carbon atom... Extension of the binary-encounter-dipole model to relativistic incident ... |
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Source: Utah High Energy Astrophysics Institute, HiRes Fly's Eye Project |
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Collection: Physics |
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| 35 | Temperature Dependent Magnetic Anisotropy in Metallic Magnets from an Ab Initio Electronic Structure Theory: L10-Ordered FePt | ||
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Summary: Temperature Dependent Magnetic Anisotropy in Metallic Magnets from an Ab Initio Electronic... for the onset of magnetic order. Our ab initio results for this important magnetic material agree well... such ab initio theories is its temperature dependence. Modeling this ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 36 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 37 | Molecular simulation of the vaporliquid coexistence of mercury Gabriele Raabe | ||
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Summary: potentials, ab initio two-body potentials, and an effective multibody intermolecular potential. Comparison... by combining an accurate two-body ab initio potential with the addition of an empirically determined multibody... accurate empirical two-body potentials9,11 or ab ... |
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Source: Swinburne University of Technology, Centre for Molecular Simulation |
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Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry |
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| 38 | Radiation Physics and Chemistry 68 (2003) 285289 Critical minima in elastic scattering of electrons | ||
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Summary: is calculated exactly. Target polarization is described by an ab initio potential taken from relativistic... that our fully relativistic, ab initio method, which incorporates target polarization and exchange effects... Fachbereich Physik, Universit.at Kassel, ... |
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Source: Syty, Pawel - Department of Theoretical Physics and Quantum Informatics, Gdansk University of Technology |
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Collection: Physics |
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| 39 | Study of KrO-and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and | ||
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Summary: and the ab initio analysis of the scalar relativistic effects and vectorial spin-orbit coupling. These curves... Study of KrO- and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio... be extracted from the spectra and compared to ab ... |
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Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 40 | REGULAR ARTICLE Relativistic four-component calculations of Buckingham | ||
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Summary: . There are several experimental values for the quadrupole moment of CS2. Both ab initio and this relativistic DFT... by developing and applying computational techniques for the ab initio prediction of the effect--see Refs. [8... nonrela- tivistic 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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| 41 | Microscopic theory of temperature-dependent | ||
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Summary: by symmetry considerations and its strength is provided by ab initio calculations2. We use Monte Carlo... (2010). 2The ab initio calculations were performed by N. Spaldin and K. Delaney, respectively... temperature where zz = 0. The previous argument makes the calculation of the coupling constant by ... |
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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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| 42 | www.emsl.pnl.gov ACTINIDE CHEMISTRY MEETS COMPUTATION | ||
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Summary: the actinide can be reduced, and/or incorporated, or new species can be formed. Ab initio dynamics simu- lation... ): 124507, 2008) Ab initio dynamics simulation of actinyl ions complexing with carbonate ions in aqueous... periodic boundary conditions, with relativistic effects such as ... |
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Source: Pacific Northwest National Laboratory, Building Systems Program |
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Collection: Energy Storage, Conversion and Utilization |
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| 43 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 44 | RELATIVISTIC CORRECTIONS TO THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL | ||
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Summary: successfully compete with the traditional ab initio approaches. As soon as heavy elementsare involved, however... RELATIVISTIC CORRECTIONS TO THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL published in: Electronic... INTRODUCTION During recent years the development of fully relativistic methods for electronic ... |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 45 | FIRSTPRINCIPLES CALCULATION OF THE STRUCTURE OF MERCURY MICHAEL J. MEHL | ||
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Summary: principles ab initio methods are relatively easy to use. An extensive literature search, however, found very few... studies of mercury[5, 6, 7], with only one [7] including relativistic effects, which are important for all... )[12, 13]. The calculations were initially performed in the scalarrelativistic ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 46 | Effect of electron correlation and scalar relativistic corrections on the thermochemical and spectroscopic properties of HOF | ||
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Summary: for the HOF system and an anharmonic force field for HOF are obtained from ab initio energies at the CCSD... are consistent with other, high level, ab initio evaluations of these properties. Given the ability of large... on a careful analysis of recent experimental data and is supported by the high level ... |
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Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University |
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Collection: Chemistry |
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| 47 | 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: be implemented into an existing nonrelativistic ab initio electronic-structure code by regarding this correction... . B: At. Mol. Opt. Phys. 37 (2004) 37533763 PII: S0953-4075(04)82115-1 First-order relativistic... The computation of first-order relativistic corrections to electrical response properties has ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 48 | Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr | ||
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Summary: The calculations were performed on the PES's parametrized by ab initio VDZV5Z and extrapolated non- relativistic... electronic states of the HeBr molecule have been calculated by the ab initio coupled cluster approach... Br2(B) systems derived from ab ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 49 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 50 | Study of P,T-Parity Violation Effects in Polar Heavy-Atom Molecules | ||
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Summary: experiments are presented in sections 1, 2 and 3, correspondingly. The ab initio relativistic methods... ). Modern methods of relativistic ab initio calculations (including very recently developed approaches... in the molecules PbF, HgF, YbF, BaF, TlF, and PbO. Key ... |
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Source: Titov, Anatoly - Laboratory of Molecular Beams, Petersburg Nuclear Physics Institute |
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Collection: Physics |
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| 51 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 52 | 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... Ginocchio , Los Alamos National Laboratory 10:30 AM, Rm. C-421, PAT "Relativistic Pseudospin Symmetry |
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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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| 53 | Proceedings of the XII Brazilian Symposium of Theoretical Chemistry | ||
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Summary: , biological systems, relativistic effects, molecular dynamics and Monte Carlo sim- ulations, ab initio methods |
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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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| 54 | Radiation Physics and Chemistry 68 (2003) 301305 Relativistic multiconfiguration method in low-energy | ||
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Summary: in calculations allows for taking into account dynamic effects in a precise ab initio manner through the ðN þ 1Þ... Radiation Physics and Chemistry 68 (2003) 301305 Relativistic multiconfiguration method in low... , Germany Abstract The elastic scattering of slow electrons from xenon atoms is calculated in a ... |
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Source: Syty, Pawel - Department of Theoretical Physics and Quantum Informatics, Gdansk University of Technology |
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Collection: Physics |
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| 55 | Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC | ||
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Summary: Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC... Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... of the HNC bands have not been previously studied. Our line intensities reproduce via fully ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 56 | Ab Initio Determination of Americium Ionization Potentials Jeffrey L. Tilson | ||
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Summary: Ab Initio Determination of Americium Ionization Potentials Jeffrey L. Tilson Mathematics... The first three ionization potentials of americium are calculated using ab initio spin-orbit configuration... with other calculations. Conclusions are discussed in the final section. II. Methodology The ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 57 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 58 | Ab initio relativistic calculation of the RbCs molecule S. Kotochigovaa | ||
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Summary: Ab initio relativistic calculation of the RbCs molecule S. Kotochigovaa Department of Physics... for a precise under- standing of such a heavy molecule as RbCs. Our ab initio relativistic calculation will take... on an ab ... |
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Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 59 | Temperature dependence of magnetic anisotropy: An ab initio approach J. B. Staunton,1 L. Szunyogh,2,3 A. Buruzs,3 B. L. Gyorffy,3,4 S. Ostanin,1 and L. Udvardi2,3 | ||
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Summary: an ab initio description from the relativistic generalization of spin density functional SDF theory.1... objective in this paper is to explain its relativistic extension and show how this leads to an ab initio... Temperature dependence of magnetic anisotropy: An ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 60 | Improved RCI techniques for Atomic 4fn Energies and Polarizabilities | ||
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Summary: is more accurately determined. These errors can be reduced, after a good ab initio relativistic... subshell excitations from a set of reference functions. At present, a reasonable ab initio accuracy goal... . But for the lanthanides, the spectrum is too incomplete to take this approach. ... |
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Source: Beck, Donald R. - Department of Physics, Michigan Technological University |
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Collection: Physics |
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| 61 | Vol. 18, No. 3, 2008, Nuclear Physics News 3 The views expressed here do not represent the views and policies of NuPECC except where explicitly identified. | ||
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Summary: calculations are beginning to be pursued. In nuclear structure, ab initio calculations up to carbon... no traction, the new models include AdS/QCD, currently a cutting edge model for relativistic plasma physics... condensate, which has redefined how one thinks about the initial state in relativistic heavy ... |
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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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| 62 | Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods | ||
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Summary: Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... to the value 0.805 quoted for nearly three decades in the ... |
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Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University |
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Collection: Physics |
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| 63 | This article was originally published in a journal published by Elsevier, and the attached copy is provided by Elsevier for the | ||
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Summary: , namely from spinorbit coupling. While a considerable amount of ab initio theoretical work has been... Heisenberg Hamiltonian [13]. Our future studies will be related to multi-layers and to ab initio descriptions... : A relativistic disordered local moment approach A´ . Buruzsa , L. ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 64 | Victoria University of Wellington Te Whare Wananga o te Upoko o te Ika a Maui | ||
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Summary: , the key issue is (in GR lan- guage) that of "prior structure"; perhaps better called "ab initio structure... "ab initio" restriction on the ge- ometry or topology. · But as soon as you adopt this viewpoint, you... a nontrivial issue. 26 #12;Conclusions: · Without some ab ... |
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Source: Visser, Matt - School of Mathematical and Computing Sciences, Victoria University of Wellington |
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Collection: Mathematics |
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| 65 | Four-component relativistic density functional calculations of heavy diatomic molecules | ||
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Summary: the results see Sec. III . 1 R. S. Mulliken and W. C. Ermler, Diatomic Molecules--Results of Ab Initio... Four-component relativistic density functional calculations of heavy diatomic molecules S. Varga... closed-shell diatomic molecules in the framework of relativistic density functional theory using local |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 66 | Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko | ||
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Summary: Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko Department... of Tm atoms in cold helium gas is investigated using ab initio interaction potentials between Tm 2 F... , this is one of only two comparisons of ab initio quantum ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 67 | 28 January 2002 Physics Letters A 293 (2002) 183187 | ||
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Summary: November 2001 Communicated by B. Fricke Abstract Ab initio relativistic calculations have been carried out... into account by ab initio potential from relativistic polarized orbital calculations. The positions... , it includes the dipole static term and is taken in a ... |
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Source: Syty, Pawel - Department of Theoretical Physics and Quantum Informatics, Gdansk University of Technology |
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Collection: Physics |
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| 68 | Dynamical mean field theory (DMFT) and applications | ||
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Summary: (non-relativistic/Born-Oppenheimer approximation) #12;Ab-initio Hamiltonian (non-relativistic... /Born-Oppenheimer approximation) #12;Ab-initio Hamiltonian (non-relativistic/Born-Oppenheimer approximation) kinetic energy... 0 1 |ri - rj| #12;Ab-initio Hamiltonian ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 69 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 70 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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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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| 71 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 72 | Benchmark ab initio study of heavy-and superheavy-element systems A.V. Titov, | ||
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Summary: Benchmark ab initio study of heavy- and superheavy-element systems A.V. Titov, N.S. Mosyagin, A... .N. Petrov, and T.A. Isaev The main direction of research of our group is develop- ment of ab initio methods... of the generalized relativistic effective core potential (GRECP) [2, 3] and ... |
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Source: Titov, Anatoly - Laboratory of Molecular Beams, Petersburg Nuclear Physics Institute |
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Collection: Physics |
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| 73 | Ab Initio Electric Dipole f Values for Fe II (3d+4s)7 J=9/2(3d+4s)6 | ||
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Summary: Ab Initio Electric Dipole f Values for Fe II (3d+4s)7 J=9/2(3d+4s)6 4p J=11/2 Transitions Donald R... , yet is so complex that few ab initio calculations have been done for it, and only a few experimental f... . Secondly, for these complicated open d-subshell ions, ab ... |
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Source: Beck, Donald R. - Department of Physics, Michigan Technological University |
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Collection: Physics |
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| 74 | Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2 | ||
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Summary: 1 Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2 g - C2 g and X... sophisticated non-dynamic and dynamic electronic correlation treatments. We report here ab initio benchmark... with ab initio results (659 cm-1 without spin-orbit ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 75 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 38 (2005) 28592869 doi:10.1088/0953-4075/38/16/001 | ||
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Summary: core polarization and the electroncorrelation effects, by using an ab initio approach... allows for taking into account dynamic effects in a precise ab initio manner through the (N + 1)-electron... . B: At. Mol. Opt. Phys. 38 (2005) 28592869 doi:10.1088/0953-4075/38/16/001 ... |
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Source: Syty, Pawel - Department of Theoretical Physics and Quantum Informatics, Gdansk University of Technology |
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Collection: Physics |
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| 76 | Approximate relativistic optimized potential method T. Kreibich and E. K. U. Gross | ||
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Summary: tool for ab initio electronic structure cal- culations of atoms, molecules, and solids 35 . The devel... Approximate relativistic optimized potential method T. Kreibich and E. K. U. Gross Institut fu... Received 28 July 1997 Approximate semianalytical solutions of the integral equation for the relativistic |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 77 | Relativistic Density Functional Theory E. Engel and R. M. Dreizler | ||
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Summary: traditional many body techniques, as e.g. con gura- tion interaction (CI) methods, for the ab initio... ab initio calculations, #12;20 E. Engel and R. M. Dreizler so that it is mainly useful for purposes... in conventional ab initio methods is often based on the ... |
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Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
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Collection: Physics |
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| 78 | Fully Relativistic Convergent Close-Coupling Method for Excitation and Ionization Processes in Electron Collisions with Atoms and Ions | ||
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Summary: can be extended to take into account relativistic effects fully ab initio. While the presented... Fully Relativistic Convergent Close-Coupling Method for Excitation and Ionization Processes... 2007; published 20 March 2008) We report the development of the fully relativistic convergent ... |
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Source: Centre for Antimatter-Matter Studies (CAMS) |
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Collection: Physics |
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| 79 | Relativistic framework for microscopic theories of superconductivity. I. The Dirac equation for superconductors | ||
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Summary: Relativistic framework for microscopic theories of superconductivity. I. The Dirac equation... of relativistic effects in superconductors. The relativistically correct ~Dirac type! singleparticle Hamiltonian... consistent with the requirement of Lorentz covariance. This list contains the relativistic ... |
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Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin |
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Collection: Physics |
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| 80 | Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics | ||
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Summary: Ab initio density-functional calculations in materials science: from quasicrystals over microporous... .1088/0953-8984/22/38/384205 Ab initio density-functional calculations in materials science: from quasicrystals over microporous... allowing us to bridge the gaps in the temperature, pressure, time and length ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 81 | Ab initio theory of temperature dependence of magnetic anisotropy in layered systems: Applications to thin Co films on Cu(100) | ||
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Summary: of the relativistic disordered local moments RDLM scheme to layered systems in order to perform ab initio calculations... Ab initio theory of temperature dependence of magnetic anisotropy in layered systems: Applications... . Recently even ab ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 82 | QED theory of the nuclear magnetic shielding in hydrogen-like ions V. A. Yerokhin,1, 2 | ||
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Summary: The shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions is calculated ab initio... perform an ab initio calculation of the nuclear magnetic shielding for the ground state of hydrogen... ignored in the determination of the magnetic moments. Summarising, we have presented ... |
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Source: Pachucki, Krzysztof - Instytut Fizyki Teoretycznej, Uniwersytet Warszawski |
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Collection: Physics |
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| 83 | Ab initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys S. Khmelevskyi,1 A. V. Ruban,2 Y. Kakehashi,3 P. Mohn,1 and B. Johansson2 | ||
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Summary: Ab initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys S. Khmelevskyi,1 A. V... local atomic moments. The application of the ab initio DLM for- malism to the Invar problem can... anomaly in the ordered alloys with respect to the disordered case. It is also shown that ab ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 84 | Relativistic Chiral Theory of Nuclear Matter and QCD Constraints | ||
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Summary: Relativistic Chiral Theory of Nuclear Matter and QCD Constraints G. Chanfray a M. Ericson a,b a... richness in agreement with ab-initio BHF calculations [7]. This approach gives very encouraging results... present a relativistic chiral theory of nuclear matter which includes the effect of confinement. Nuclear |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 85 | Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation Xinjie Wang,1 Jonathan R. Yates,2,3 Ivo Souza,2,3 and David Vanderbilt1 | ||
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Summary: Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation Xinjie Wang,1... , and recent ab initio studies found that it was necessary to sample the Brillouin zone at millions of k... functions are constructed which reproduce the ab initio states ... |
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Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University |
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Collection: Physics ; Materials Science |
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| 86 | Theoretical calculation of Tc for lead (*) (**) A. D. Zdetsis, E. N. Economou (***) | ||
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Summary: Gyorffy, en utilisant nos calculs ab initio de structure de bande. La valeur calculée ainsi est la moitié... expérimentale. Abstract. 2014 Using our ab initio band structure results, we calculate the transition... , within the Rigid Muffin Tin Approximation (RMTA), the quantity '1 using our self-consistent ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 87 | JOURNAL DE PHYSIQUE Colloque C6, supplment au n" 8, Tome 39, aot 1978, page C6-416 ELECTRONIC STRUCTURE, ELECTRON-PHONON INTERACTIONS AND LOW-TEMPERATURE ANOMALIES | ||
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Summary: .- En nous servant de nos calculs ab initio de la structure de bande par la méthode APW self... . Abstract.- Using our ab initio self-consistent APW band calculations,, we discuss fine structure... struc- ture. Several ab initio band structure calculations have been ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 88 | Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations | ||
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Summary: Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... - neous shear deformation or certain phonon modes.1,2 For ex- ample, it was found by ... |
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Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 89 | Relativistic prediction of the ground state of atomic Lawrencium J.-P. Desclaux and B. Fricke (*) | ||
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Summary: advantage of working ab initio in the intermediate coupling scheme and thus to allow convergence to a well... 943 Relativistic prediction of the ground state of atomic Lawrencium J.-P. Desclaux and B. Fricke... 'évolution normale à travers le tableau périodique est dû à l'importance des effets ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 90 | Fully ab initio atomization energy of benzene via Weizmann-2 theory Srinivasan Parthiban and Jan M. L. Martina) | ||
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Summary: Fully ab initio atomization energy of benzene via Weizmann-2 theory Srinivasan Parthiban and Jan M... at absolute zero, (TAE0) of benzene, C6H6, was computed fully ab initio by means of W2h theory as 1306.6 kcal... on a combination of relatively low-level ab initio ... |
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Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science |
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Collection: Chemistry |
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| 91 | in2p3-00159337,version2-20Sep2007 Low densities in asymmetric nuclear matter | ||
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Summary: ab initio calculations do not meet the empirical region of saturation, whereas relativistic... RMF As already discussed and shown in Fig. (1) and Fig. (4), ab-initio calculations like relativistic... instability [6]. Those works are based on phenomenological density functionals or fits ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 92 | J. Phys. B: At. Mol. Phys. 16 (1983) L309-L312. Printed in Great Britain LETTER TO THE EDITOR | ||
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Summary: lower the polarisability values, in better agreement with ab initio theoretical predictions. Attention... polarisabilities. This reduction is in the right direction towards agreement with ab initio calculations by Hibbert... subtracting the corresponding relativistic hydrogenic values TH ... |
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Source: Theodosiou, Constantine E. - Department of Physics and Astronomy, University of Toledo |
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Collection: Physics |
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| 93 | Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan | ||
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Summary: Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan... Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007 Ab initio calculations... and liquid, and the ab initio melting curve is obtained by ... |
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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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| 94 | Full-zone analysis of relativistic spin splitting at band anticrossings: The case of zinc-blende semiconductors | ||
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Summary: is approximately equal to 2 . However, as our following comparison of the model with the ab initio results... parameters and then compare the calculations with the ab initio results of Figs. 2 and 3. In Fig. 5 we... .1 SpinSplitting(eV) (a) (b) (c) (d) ab initio model ... |
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Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet |
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Collection: Physics ; Materials Science |
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| 95 | Coefficients for sensitivity of fine-structure transitions in carbonlike ions to variation M. G. Kozlov | ||
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Summary: be adequately treated only within relativistic ab initio calculations. In this paper we report ab initio... . Ab initio results of this work are compared with semiempirical results 16 based on the theory 17... candidates for the study of possible ... |
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Source: Kozlov, Mikhail G - Neutron Research Division , Petersburg Nuclear Physics Institute |
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Collection: Physics |
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| 96 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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Summary: Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 97 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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Summary: Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 98 | University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM | ||
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Summary: Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 99 | Electronic and structural properties of SnO under pressure N. E. Christensen and A. Svane | ||
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Summary: properties of tin monoxide are examined by means of ab initio density-functional calculations. Also... V was quoted in Ref. 6, whereas the fundamental gap has been mentioned7 to be 0.7 eV. Ab initio calculations8... layers. The present paper describes some of the aspects men- tioned above, but our ... |
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Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet |
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Collection: Physics ; Materials Science |
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| 100 | J. Phys. B: At. Mol. Opt. Phys. 32 (1999) 14591479. Printed in the UK PII: S0953-4075(99)99518-4 Close-coupling R-matrix calculations for electronion | ||
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Summary: derived from these DW DR rates and with those obtained using the ab initio, coupled-channel approximations... expressions derived from the theory. Including radiative interactions in an ab initio manner... include the background and the resonances in an ab initio ... |
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Source: Nahar, Sultana Nurun - Department of Astronomy, Ohio State University |
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Collection: Physics |
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