4.7 Article

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential

Javier Carmona-Espindola et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Gedanken densities and exact constraints in density functional theory

John P. Perdew et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Perspective: Fifty years of density-functional theory in chemical physics

Axel D. Becke

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Physics, Multidisciplinary

Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory

R. Armiento et al.

PHYSICAL REVIEW LETTERS (2013)

Review Chemistry, Multidisciplinary

Challenges for Density Functional Theory

Aron J. Cohen et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

The Reduced Density Gradient in Atoms

Jorge M. del Campo et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)

Article Chemistry, Physical

Static and dynamic polarizability of C540 fullerene

Patrizia Calaminici et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)

Article Chemistry, Physical

Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory

Javier Carmona-Espindola et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)

Article Chemistry, Physical

Improved constraint satisfaction in a simple generalized gradient approximation exchange functional

Alberto Vela et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

Weitao Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties

Jorge M. del Campo et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Perspective on density functional theory

Kieron Burke

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Optics

Self-interaction correction scheme for approximate Kohn-Sham potentials

Alex P. Gaiduk et al.

PHYSICAL REVIEW A (2012)

Article Physics, Multidisciplinary

Nonuniform Scaling Applied to Surface Energies of Transition Metals

Letizia Chiodo et al.

PHYSICAL REVIEW LETTERS (2012)

Article Physics, Multidisciplinary

Improved Electronic Excitation Energies from Shape-Corrected Semilocal Kohn-Sham Potentials

Alex P. Gaiduk et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Multidisciplinary

deMon2k

Gerald Geudtner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Physics, Multidisciplinary

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

Lucian A. Constantin et al.

PHYSICAL REVIEW LETTERS (2011)

Review Chemistry, Multidisciplinary

Gn theory

Larry A. Curtiss et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Computer Science, Interdisciplinary Applications

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

M. Valiev et al.

COMPUTER PHYSICS COMMUNICATIONS (2010)

Article Chemistry, Physical

Time-dependent auxiliary density perturbation theory

Javier Carmona-Espindola et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Adriano S. Dutra et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional

A. Vela et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

Eamonn D. Murray et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

How Important are Temperature Effects for Cluster Polarizabilities?

Gabriel U. Gamboa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Physical

Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential

Jose L. Gazquez et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Density functional theory optimized basis sets for gradient corrected functionals:: 3d transition metal systems

Patrizia Calaminici et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Chemistry, Physical

Benchmark databases for nonbonded interactions and their use to test density functional theory

Y Zhao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

Y Zhao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Efficient and reliable numerical integration of exchange-correlation energies and potentials

AM Köster et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

VN Staroverov et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Density-functional theory calculations with correct long-range potentials

Q Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Time dependent density functional theory of core electrons excitations

M Stener et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Physical

Effectiveness of diffuse basis functions for calculating relative energies by density functional theory

BJ Lynch et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

Article Chemistry, Physical

Left-right correlation energy

NC Handy et al.

MOLECULAR PHYSICS (2001)

Article Chemistry, Physical

Polarizabilities of azabenzenes

P Calaminici et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Assessment of Gaussian-3 and density functional theories for a larger experimental test set

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Physics, Condensed Matter

Evaluating density functional performance for the quasi-two-dimensional electron gas

L Pollack et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2000)

Article Chemistry, Physical

Exchange-correlation energy of the non-uniformly scaled hydrogen atom

S Kurth

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)