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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 …
Many-body van der Waals interactions in molecules and condensed matter
This work reviews the increasing evidence that many-body van der Waals (vdW) or
dispersion interactions play a crucial role in the structure, stability and function of a wide …
dispersion interactions play a crucial role in the structure, stability and function of a wide …
Long-range correlation energy calculated from coupled atomic response functions
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 …
Calculation of dispersion energies
We summarize the theory of van der Waals (dispersion) forces, with emphasis on recent
microscopic approaches that permit the prediction of forces between solids and …
microscopic approaches that permit the prediction of forces between solids and …
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
Interatomic pairwise methods are currently among the most popular and accurate ways to
include dispersion energy in density functional theory calculations. However, when applied …
include dispersion energy in density functional theory calculations. However, when applied …
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 …
Basis set requirements of σ-functionals for Gaussian-and Slater-type basis functions and comparison with range-separated hybrid and double hybrid functionals
σ-Functionals belong to the class of Kohn–Sham (KS) correlation functionals based on the
adiabatic-connection fluctuation–dissipation theorem and are technically closely related to …
adiabatic-connection fluctuation–dissipation theorem and are technically closely related to …
Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks
We present a renormalized second-order perturbation theory (rPT2), based on a Kohn-
Sham (KS) reference state, for the electron correlation energy that includes the random …
Sham (KS) reference state, for the electron correlation energy that includes the random …
Correlation energy expressions from the adiabatic-connection fluctuation–dissipation theorem approach
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 …
Beyond pairwise additivity in London dispersion interactions
JF Dobson - International Journal of Quantum Chemistry, 2014 - Wiley Online Library
The simplest way to predict London dispersion energies involving complex multiatom
objects is to add separate contributions from each pair of atoms. Semiempirical, and even …
objects is to add separate contributions from each pair of atoms. Semiempirical, and even …