Related references
Note: Only part of the references are listed.Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
Javier Carmona-Espindola et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Gedanken densities and exact constraints in density functional theory
John P. Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory
P. Bleiziffer et al.
PHYSICAL REVIEW A (2013)
Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives
Andreas Karolewski et al.
PHYSICAL REVIEW A (2013)
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
R. Armiento et al.
PHYSICAL REVIEW LETTERS (2013)
Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
Sapana V. Shedge et al.
CHEMICAL PHYSICS LETTERS (2012)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
The Reduced Density Gradient in Atoms
Jorge M. del Campo et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Static and dynamic polarizability of C540 fullerene
Patrizia Calaminici et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory
Javier Carmona-Espindola et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
Alberto Vela et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
Weitao Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
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)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
Self-interaction correction scheme for approximate Kohn-Sham potentials
Alex P. Gaiduk et al.
PHYSICAL REVIEW A (2012)
Nonuniform Scaling Applied to Surface Energies of Transition Metals
Letizia Chiodo et al.
PHYSICAL REVIEW LETTERS (2012)
Improved Electronic Excitation Energies from Shape-Corrected Semilocal Kohn-Sham Potentials
Alex P. Gaiduk et al.
PHYSICAL REVIEW LETTERS (2012)
deMon2k
Gerald Geudtner et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Two-Dimensional Scan of the Performance of Generalized Gradient Approximations with Perdew-Burke-Ernzerhof-Like Enhancement Factor
E. Fabiano et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Semiclassical Neutral Atom as a Reference System in Density Functional Theory
Lucian A. Constantin et al.
PHYSICAL REVIEW LETTERS (2011)
Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations
Michael Seth et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Gn theory
Larry A. Curtiss et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Time-dependent auxiliary density perturbation theory
Javier Carmona-Espindola et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections
Adriano S. Dutra et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Comparison of the Auxiliary Density Perturbation Theory and the Noniterative Approximation to the Coupled Perturbed Kohn-Sham Method: Case Study of the Polarizabilities of Disubstituted Azoarene Molecules
Sapana V. Shedge et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional
A. Vela et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Eamonn D. Murray et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
Andrew M. Teale et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
How Important are Temperature Effects for Cluster Polarizabilities?
Gabriel U. Gamboa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential
Jose L. Gazquez et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Density functional theory optimized basis sets for gradient corrected functionals:: 3d transition metal systems
Patrizia Calaminici et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Assessment of density functionals for π systems:: Energy differences between cumulenes and poly-ynes;: Proton affinities, bond length alternation, and torsional potentials of conjugated polyenes;: and proton affinities of conjugated Shiff bases
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Explicit density-functional exchange potential with correct asymptotic behavior
Naoto Umezawa
PHYSICAL REVIEW A (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Efficient and reliable numerical integration of exchange-correlation energies and potentials
AM Köster et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Density-functional theory calculations with correct long-range potentials
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Hermite Gaussian auxiliary functions for the variational fitting of the Coulomb potential in density functional methods
AM Köster
JOURNAL OF CHEMICAL PHYSICS (2003)
Time dependent density functional theory of core electrons excitations
M Stener et al.
CHEMICAL PHYSICS LETTERS (2003)
Effectiveness of diffuse basis functions for calculating relative energies by density functional theory
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
S Parthiban et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
ME Casida et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules
J Garza et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Polarizabilities of azabenzenes
P Calaminici et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Evaluating density functional performance for the quasi-two-dimensional electron gas
L Pollack et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2000)
Exchange-correlation energy of the non-uniformly scaled hydrogen atom
S Kurth
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)
The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory
J Garza et al.
JOURNAL OF CHEMICAL PHYSICS (2000)