Related papers: The random phase approximation applied to ice
We present a theory of resonant processes in a frozen gas of atoms interacting via dipole-dipole potentials that vary as $r^{-3}$, where $r$ is the interatomic separation. We supply an exact result for a single atom in a given state…
Traditional derivations of the van der Waals equation typically use standard recipes involving ensemble averages of statistical mechanics. In this work, we study a box of weakly interacting gas particles in one-dimension from a purely…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
We study the repulsive van der Waals interaction of cold rubidium $70S_{1/2}$ Rydberg atoms by analysis of time-delayed pair correlation functions. After excitation, Rydberg atoms are allowed to accelerate under the influence of the van der…
A random-phase approximation (RPA) treatment of edge magnetoplasmons (EMP) is presented for strong magnetic fields, low temperatures, and integer filling factors \nu. It is valid for negligible dissipation and lateral confining potentials…
Liquid-liquid phase separation underlies phenomena ranging from protein condensate formation to the phase coexistence of synthetic polymers. Although the random phase approximation (RPA) is widely used to predict such phase behavior, its…
First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…
We present a list of optimized damping range parameters $s_R$ to be used with the Tkatchenko-Scheffler van der Waals dispersion-correction scheme [Phys. Rev. Lett. 102, 073005 (2009)]. The optimal $s_R$ are obtained for seven popular…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
Computational searches for stable and metastable structures of water ice and other H:O compositions at TPa pressures have led us to predict that H$_2$O decomposes into H$_2$O$_2$ and a hydrogen-rich phase at pressures of a little over 5…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
We calculate the rate of ocean waves energy dissipation due to whitecapping by numerical simulation of deterministic phase resolving model for dynamics of ocean surface. Two independent numerical experiments are performed. First, we solve…
Based on an equations--of--motion approach for time--dependent pair correlations in strongly interacting Fermi liquids, we have developed a theory for describing the excitation spectrum of these systems. Compared to the known ``correlated''…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He${}^{\ast}$ and Na atoms near the metal, semiconductor or…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a promising method for capturing a broad…
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total energy of the system was considered. In this regard, the…
A general expression is introduced for the tracer diffusivity in complex periodic energy landscapes with more than one distinct hop rate in two- and three-dimensional diluted systems (low coverage, single-tracer limit). For diffusion in two…