相关论文: Molecular bonding with the RPAx: from weak dispers…

We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to…

Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…

Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…

We derive analytical expressions for chemical potentials within the random phase approximation (RPA), equivalently the $GW$ energy functional evaluated using non interacting Green's functions ($G_s$). The chemical potential is obtained…

The random-phase-approximation (RPA) method with separable residual forces (SRPA) is proposed for the description of multipole electric oscillations of valence electrons in deformed alkali metal clusters. Both the deformed mean field and…

We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…

We present a new type of the Hamiltonian replica-exchange method, in which not temperatures but the van der Waals radius parameter is exchanged. By decreasing the van der Waals radii that control spatial sizes of atoms, this Hamiltonian…

The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and repulsive interactions caused by electron confinement. Arising…

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.…

This work investigates the first correction to the equilibrium phase space distribution and its effects on spectra and elliptic flow in heavy ion collisions. We show that the departure from equilibrium on the freezeout surface is the…

A two-component system of penetrable particles interacting via a gaussian core potential is considered, which may serve as a crude model for binary polymer solutions. The pair structure and thermodynamic properties are calculated within the…

The accuracy of calculations of atomic Rydberg excitations cannot be judged by the usual measures, such as mean unsigned errors of many transitions. We show how to use quantum defect theory to (a) separate errors due to approximate…

We present a new method to obtain interaction part of a model Hamiltonian from the result of the first-principles calculation. The effective interaction contained in the model is determined based on the random phase approximation (RPA). In…

We have studied the precession mode, the rotational excitation built on the high-$K$ isomeric state, in comparison with the recently identified wobbling mode. The random-phase-approximation (RPA) formalism, which has been developed for the…

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 fully consistent relativistic RPA calculation is performed for the monopole and dipole compression modes in nuclei. The emphasis is put on the effects of Dirac sea states which are generally neglected in relativistic RPA calculations. It…

A nonlinear description of the interaction of charged particles penetrating a solid has become of basic importance in the interpretation of a variety of physical phenomena. Here we develop a many-body theoretical approach to the quadratic…

The non-local van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be…

We study a one-dimensional particles system, in the overdamped limit, where nearest particles attract with a force inversely proportional to a power of their distance and coalesce upon encounter. The detailed shape of the distribution…

An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…