Related papers: Plane wave basis set correction methods for RPA co…
We briefly report on our method [Fiore JPA 2017] of simplifying the equations of motion of charged particles in an electromagnetic field that is the sum of a plane travelling wave and a static part; it is based on changes of the dependent…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…
Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of potentials, which are in close connection to many recent…
The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being sought and here we explore the relevance of singles…
Potential resonances are usually investigated either directly in the complex energy plane or indirectly in the complex angular momentum plane. Another formulation complementing these two is presented in this work. It is an indirect method…
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order M{\o}ller-Plesset perturbation theory (MP2). The convergence of the electronic…
We discuss the effect of electron-electron interactions on the static polarization properties of graphene beyond RPA. Divergent self-energy corrections are naturally absorbed into the renormalized coupling constant $\alpha$. We find that…
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…
Resonant inelastic X-ray scattering (RIXS) is used increasingly for characterizing low-energy collective excitations in materials. RIXS is a powerful probe, which often requires sophisticated theoretical descriptions to interpret the data.…
Self-consistent correlation potentials for H$_2$ and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory. The RPA correlation potential shows a peak at the bond…
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set…
We present a correction method for the pair density (PD) to get close to the ground state one. The PD is corrected to be a variationally-best PD within the search region that is extended by adding the uniformly-scaled PDs to its elements.…
For a one-dimensional model in which the two-body interactions are long-range and strong, the system almost crystallizes. The harmonic modes of such a lattice can be used to compute the ground state wave function and the dynamical…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This relationship allows us to derive compact equations for the RPA…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
An application of a self-consistent version of RPA to quantum field theory with broken symmetry is presented. Although our approach can be applied to any bosonic field theory, we specifically study the $\phi^4$ theory in 1+1 dimensions. We…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…