Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
出版年份 2015 全文链接
标题
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 142, Issue 5, Pages 054105
出版商
AIP Publishing
发表日期
2015-02-05
DOI
10.1063/1.4906606
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- (2015) Javier Carmona-Espíndola et al. JOURNAL OF CHEMICAL PHYSICS
- Gedanken densities and exact constraints in density functional theory
- (2014) John P. Perdew et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Fifty years of density-functional theory in chemical physics
- (2014) Axel D. Becke JOURNAL OF CHEMICAL PHYSICS
- Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory
- (2013) P. Bleiziffer et al. PHYSICAL REVIEW A
- Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives
- (2013) Andreas Karolewski et al. PHYSICAL REVIEW A
- Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
- (2013) R. Armiento et al. PHYSICAL REVIEW LETTERS
- Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
- (2012) Sapana V. Shedge et al. CHEMICAL PHYSICS LETTERS
- The reduced density gradient in atoms
- (2012) Jorge M. del Campo et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Static and dynamic polarizability of C540 fullerene
- (2012) Patrizia Calaminici et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory
- (2012) Javier Carmona-Espíndola et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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- (2012) Alberto Vela et al. JOURNAL OF CHEMICAL PHYSICS
- Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
- (2012) Weitao Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
- (2012) Jorge M. del Campo et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- Self-interaction correction scheme for approximate Kohn-Sham potentials
- (2012) Alex P. Gaiduk et al. PHYSICAL REVIEW A
- Nonuniform Scaling Applied to Surface Energies of Transition Metals
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- (2012) Alex P. Gaiduk et al. PHYSICAL REVIEW LETTERS
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- Two-Dimensional Scan of the Performance of Generalized Gradient Approximations with Perdew–Burke–Ernzerhof-Like Enhancement Factor
- (2011) E. Fabiano et al. Journal of Chemical Theory and Computation
- Semiclassical Neutral Atom as a Reference System in Density Functional Theory
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW LETTERS
- Gn theory
- (2011) Larry A. Curtiss et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- deMon2k
- (2011) Gerald Geudtner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Time-dependent auxiliary density perturbation theory
- (2010) Javier Carmona-Espíndola et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) Sapana V. Shedge et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations
- (2010) Michael Seth et al. THEORETICAL CHEMISTRY ACCOUNTS
- Variable Lieb–Oxford bound satisfaction in a generalized gradient exchange-correlation functional
- (2009) A. Vela et al. JOURNAL OF CHEMICAL PHYSICS
- Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
- (2009) Éamonn D. Murray et al. Journal of Chemical Theory and Computation
- Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
- (2008) Andrew M. Teale et al. JOURNAL OF CHEMICAL PHYSICS
- How Important are Temperature Effects for Cluster Polarizabilities?
- (2008) Gabriel U. Gamboa et al. JOURNAL OF PHYSICAL CHEMISTRY A
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