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 of time-dependent phenomena
A density-functional formalism comparable to the theory of Hohenberg, Kohn and Sham is
developed for electronic systems subject to time-dependent external fields. The formalism …
developed for electronic systems subject to time-dependent external fields. The formalism …
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the
local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and …
local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and …
[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …
allowed us to monitor and control matter at short time and atomic scales with a high degree …
Left-right correlation energy
NC Handy, AJ Cohen - Molecular Physics, 2001 - Taylor & Francis
We first attempt to determine a local exchange functional Ex [p] which accurately reproduces
the Hartree-Fock (HF) energies of the 18 first and second row atoms. Ex [p is determined …
the Hartree-Fock (HF) energies of the 18 first and second row atoms. Ex [p is determined …
[BOOK][B] Density functional theory
E Engel - 2011 - Springer
This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …
University of Munich more than a decade ago. The course was based on the classic texts by …
octopus: a tool for the application of time‐dependent density functional theory
We report on the background, current status, and current lines of development of the octopus
project. This program materializes the main equations of density‐functional theory in the …
project. This program materializes the main equations of density‐functional theory in the …
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
JB Krieger, Y Li, GJ Iafrate - Physical Review A, 1992 - APS
An accurate spin-polarized exchange-only Kohn-Sham (KS) potential is constructed from a
consideration of the optimized-effective-potential (OEP) method. A detailed analysis of the …
consideration of the optimized-effective-potential (OEP) method. A detailed analysis of the …
Polaritonic chemistry: Collective strong coupling implies strong local modification of chemical properties
A fundamental question in the field of polaritonic chemistry is whether collective coupling
implies local modifications of chemical properties scaling with the ensemble size. Here we …
implies local modifications of chemical properties scaling with the ensemble size. Here we …
Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory
JB Krieger, Y Li, GJ Iafrate - Physical Review A, 1992 - APS
The integral equation originally derived by Sharp and Horton for the optimized effective
potential (OEP) is exactly transformed into an equivalent form from which it is manifestly …
potential (OEP) is exactly transformed into an equivalent form from which it is manifestly …