DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Electron correlation methods based on the random phase approximation
In the past decade, the random phase approximation (RPA) has emerged as a promising
post-Kohn–Sham method to treat electron correlation in molecules, surfaces, and solids. In …
post-Kohn–Sham method to treat electron correlation in molecules, surfaces, and solids. In …
Long-range correlation energy calculated from coupled atomic response functions
A Ambrosetti, AM Reilly, RA DiStasio… - The Journal of chemical …, 2014 - pubs.aip.org
An accurate determination of the electron correlation energy is an essential prerequisite for
describing the structure, stability, and function in a wide variety of systems. Therefore, the …
describing the structure, stability, and function in a wide variety of systems. Therefore, the …
Double-hybrid density-functional theory made rigorous
K Sharkas, J Toulouse, A Savin - The Journal of chemical physics, 2011 - pubs.aip.org
We provide a rigorous derivation of a class of double-hybrid approximations, combining
Hartree–Fock exchange and second-order Møller–Plesset correlation with a semilocal …
Hartree–Fock exchange and second-order Møller–Plesset correlation with a semilocal …
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation
YJ Franzke, C Holzer, F Mack - Journal of Chemical Theory and …, 2022 - ACS Publications
We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
Random-phase approximation correlation methods for molecules and solids
A Heßelmann, A Görling - Molecular Physics, 2011 - Taylor & Francis
Random-phase approximation (RPA) correlation methods based on Kohn–Sham density-
functional theory and Hartree–Fock are derived using the adiabatic-connection fluctuation …
functional theory and Hartree–Fock are derived using the adiabatic-connection fluctuation …
Correlation energy expressions from the adiabatic-connection fluctuation–dissipation theorem approach
JG Ángyán, RF Liu, J Toulouse… - Journal of Chemical …, 2011 - ACS Publications
We explore several random phase approximation (RPA) correlation energy variants within
the adiabatic-connection fluctuation–dissipation theorem approach. These variants differ in …
the adiabatic-connection fluctuation–dissipation theorem approach. These variants differ in …
[HTML][HTML] Range-separated hybrid density functionals made simple
É Brémond, ÁJ Pérez-Jiménez… - The Journal of …, 2019 - pubs.aip.org
In this communication, we present a new and simple route to derive range-separated
exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In …
exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In …
[HTML][HTML] Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A …
The development of novel double-hybrid density functionals offers new levels of accuracy
and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact …
and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact …
Large-scale cubic-scaling random phase approximation correlation energy calculations using a Gaussian basis
We present an algorithm for computing the correlation energy in the random phase
approximation (RPA) in a Gaussian basis requiring O (N 3) operations and O (N 2) memory …
approximation (RPA) in a Gaussian basis requiring O (N 3) operations and O (N 2) memory …