Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Orbital-dependent density functionals: Theory and applications
This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …
currently considered one of the most promising avenues in modern density-functional …
Density functional theory: Foundations reviewed
ES Kryachko, EV Ludena - Physics Reports, 2014 - Elsevier
Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
AJ Misquitta, K Szalewicz - The Journal of chemical physics, 2005 - pubs.aip.org
A symmetry-adapted perturbation theory based on Kohn–Sham determinants [SAPT (KS)]
and utilizing asymptotically corrected exchange-correlation potentials has been applied to …
and utilizing asymptotically corrected exchange-correlation potentials has been applied to …
The exchange-correlation potential in ab initio density functional theory
From coupled-cluster theory and many-body perturbation theory we derive the local
exchange-correlation potential of density functional theory in an orbital dependent form. We …
exchange-correlation potential of density functional theory in an orbital dependent form. We …
Progress in the development of exchange-correlation functionals
GE Scuseria, VN Staroverov - Theory and applications of computational …, 2005 - Elsevier
Publisher Summary This chapter discusses progress in constructing practical exchange-
correlation approximations of Kohn–Sham density functional theory. The emphasis is on the …
correlation approximations of Kohn–Sham density functional theory. The emphasis is on the …
Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green's-function methods
A generalized Kohn-Sham (GKS) scheme which variationally minimizes the random phase
approximation (RPA) ground-state energy with respect to the GKS one-particle density …
approximation (RPA) ground-state energy with respect to the GKS one-particle density …
The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets
The accuracy of density functional theory in the description of geometries and atomization
energies has been assessed by comparison to experimental data for a series of first-row …
energies has been assessed by comparison to experimental data for a series of first-row …
Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: Success and failure
We have developed a second-order perturbation theory (PT) energy functional within
density-functional theory (DFT). Based on PT with the Kohn–Sham (KS) determinant as a …
density-functional theory (DFT). Based on PT with the Kohn–Sham (KS) determinant as a …