Correlation Energy Expressions from the Adiabatic-Connection Fluctuation-Dissipation Theorem Approach.

Efficient calculation of RPA correlation energy in the Adiabatic Connection Fluctuation-Dissipation Theory

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.

An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density-functional and long-range random phase approximations. This method corrects several shortcomings of the standard random phase approximation and it is particularly well suited for describing weakly bo...

Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem

An approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N -, (N − 1)-, 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 to more than two atoms, these methods are still frequently perceived to be based on ad hoc assumptions, rather than a rigorous derivation from quantum mechanics. Starting from the adiabatic connection fluctuation-dissip...

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects.

Starting from the general expression for the ground state correlation energy in the adiabatic-connection fluctuation-dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to calculate the direct random phase approximation (dRPA) correlation energy, can be used for alternative RPA expressions including exchange effects. Within this fa...