Related papers: RPA calculations with Gaussian expansion method
Generating large-scale samples of stationary random fields is of great importance in the fields such as geomaterial modeling and uncertainty quantification. Traditional methodologies based on covariance matrix decomposition have the…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
Phase separation of the ultrasoft restricted primitive model (URPM) with Gaussian charges is re-investigated in the random phase approximation (RPA)---the 'Level A' approximation discussed by Nikoubashman, Hansen and Kahl [J. Chem. Phys.…
We use the Gaussian variational principle to apply cMERA to interacting quantum field theories in arbitrary spacetime dimensions. By establishing a correspondence between the first two terms in the variational expansion and the Gaussian…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
The ground-state correlation energy calculated in the random-phase approximation (RPA) is known to be identical to that calculated using a subset of terms appearing in coupled-cluster theory with double excitations. In particular, this…
We perform a detailed comparison of results of the Gamow Shell Model (GSM) and the Gaussian Expansion Method (GEM) supplemented by the complex scaling (CS) method for the same translationally-invariant cluster-orbital shell model (COSM)…
We investigate the reliability of transition strengths computed in the random-phase approximation (RPA), comparing with exact results from diagonalization in full $0\hbar\omega$ shell-model spaces. The RPA and shell-model results are in…
We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…
A general continuum-RPA approach is developed to describe electromagnetic transitions between giant resonances. Using a diagrammatic representation for the three-point Green's function, an expression for the transition amplitude is derived…
The fully self-consistent Random Phase Approximation (RPA) is constructed within the Unitary Correlation Operator Method (UCOM), which describes the dominant interaction-induced short-range central and tensor correlations by a unitary…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
A method of consideration of gaussian fluctuations of the effective mean field within the framework of the GRPA scheme is applied to investigation of thermodynamical properties of a pseudospin-electron model (PEM). The grand canonical…
The Gaussian process (GP) regression model is a widely employed surrogate modeling technique for computer experiments, offering precise predictions and statistical inference for the computer simulators that generate experimental data.…
Using many-body techniques we obtain the time-dependent Gaussian approximation for interacting fermion-scalar field models. This method is applied to an uniform system of relativistic spin-1/2 fermion field coupled, through a Yukawa term,…
Many processes in chemistry and physics take place on timescales that cannot be explored using standard molecular dynamics simulations. This renders the use of enhanced sampling mandatory. Here we introduce an enhanced sampling method that…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
A limitation common to all extensions of random-phase approximation including only particle-hole configurations is that they violate to some extent the energy weighted sum rules. Considering one such extension, the improved RPA (IRPA),…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…