Charge transfer in time-dependent density functional theory
NT Maitra - Journal of Physics: Condensed Matter, 2017 - iopscience.iop.org
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …
Double and charge-transfer excitations in time-dependent density functional theory
NT Maitra - Annual review of physical chemistry, 2022 - annualreviews.org
Time-dependent density functional theory has emerged as a method of choice for
calculations of spectra and response properties in physics, chemistry, and biology, with its …
calculations of spectra and response properties in physics, chemistry, and biology, with its …
Ab initio optimized effective potentials for real molecules in optical cavities: Photon contributions to the molecular ground state
We introduce a simple scheme to efficiently compute photon exchange-correlation
contributions due to the coupling to transversal photons as formulated in the newly …
contributions due to the coupling to transversal photons as formulated in the newly …
Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
The density-functional approach to quantum electrodynamics extends traditional density-
functional theory and opens the possibility to describe electron–photon interactions in terms …
functional theory and opens the possibility to describe electron–photon interactions in terms …
Inverse Kohn–Sham density functional theory: progress and challenges
Y Shi, A Wasserman - The journal of physical chemistry letters, 2021 - ACS Publications
Inverse Kohn–Sham (iKS) methods are needed to fully understand the one-to-one map**
between densities and potentials on which density functional theory is based. They can …
between densities and potentials on which density functional theory is based. They can …
Strong correlation in Kohn-Sham density functional theory
F Malet, P Gori-Giorgi - Physical review letters, 2012 - APS
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to
approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our …
approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our …
The derivative discontinuity of the exchange–correlation functional
The derivative discontinuity is a key concept in electronic structure theory in general and
density functional theory in particular. The electronic energy of a quantum system exhibits …
density functional theory in particular. The electronic energy of a quantum system exhibits …
The strong-interaction limit of density functional theory
This is a comprehensive review of the strong-interaction limit of density functional theory. It
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …
Correct Description of the Bond Dissociation Limit without Breaking Spin Symmetry<? format?> by a Random-Phase-Approximation Correlation Functional
A Heßelmann, A Görling - Physical review letters, 2011 - APS
A correlation functional that is termed exact-exchange random phase approximation (EXX-
RPA) functional and is obtained with the exact frequency-dependent exchange kernel via …
RPA) functional and is obtained with the exact frequency-dependent exchange kernel via …
How interatomic steps in the exact Kohn–Sham potential relate to derivative discontinuities of the energy
Accurate density functional calculations hinge on reliable approximations to the unknown
exchange-correlation (xc) potential. The most popular approximations usually lack features …
exchange-correlation (xc) potential. The most popular approximations usually lack features …