Random-phase approximation methods
Random-phase approximation (RPA) methods are rapidly emerging as cost-effective
validation tools for semilocal density functional computations. We present the theoretical …
validation tools for semilocal density functional computations. We present the theoretical …
Range‐separated multiconfigurational density functional theory methods
Range‐separated multiconfigurational density functional theory (RS MC‐DFT) rigorously
combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by …
combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by …
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation
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 …
[HTML][HTML] Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene
F Stein, J Hutter - The Journal of Chemical Physics, 2024 - pubs.aip.org
The Random-Phase approximation (RPA) provides an appealing framework for semi-local
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy
We introduce new functionals for the Kohn–Sham correlation energy that are based on the
adiabatic-connection fluctuation-dissipation (ACFD) theorem and are named σ-functionals …
adiabatic-connection fluctuation-dissipation (ACFD) theorem and are named σ-functionals …
Hierarchies of methods towards the exact Kohn-Sham correlation energy based on the adiabatic-connection fluctuation-dissipation theorem
A Görling - Physical Review B, 2019 - APS
A formal procedure to construct the contributions to the frequency-dependent density-density
(potential-density) response function in a series expansion with respect to the coupling …
(potential-density) response function in a series expansion with respect to the coupling …
Efficient method for the computation of frozen-core nuclear gradients within the random phase approximation
A method for the evaluation of analytical frozen-core gradients within the random phase
approximation is presented. We outline an efficient way to evaluate the response of the …
approximation is presented. We outline an efficient way to evaluate the response of the …
Chemical accuracy with σ-functionals for the Kohn–Sham correlation energy optimized for different input orbitals and eigenvalues
Recently, a new type of orbital-dependent functional for the Kohn–Sham (KS) correlation
energy, σ-functionals, was introduced. Technically, σ-functionals are closely related to the …
energy, σ-functionals, was introduced. Technically, σ-functionals are closely related to the …
Application of the Adiabatic Connection Random Phase Approximation to Electron–Nucleus Hyperfine Coupling Constants
F Bruder, F Weigend, YJ Franzke - The Journal of Physical …, 2024 - ACS Publications
The electron–nucleus hyperfine coupling constant is a challenging property for density
functional methods. For accurate results, hybrid functionals with a large amount of exact …
functional methods. For accurate results, hybrid functionals with a large amount of exact …
Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel
A self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-
dissipation (ACFD) theorem, employing the frequency-dependent exact exchange kernel fx …
dissipation (ACFD) theorem, employing the frequency-dependent exact exchange kernel fx …