相关论文: Self-interaction correction in multiple scattering…

The $SU(3)$ spin model with chemical potential corresponds to a simplified version of QCD with static quarks in the strong coupling regime. It has been studied previously as a testing ground for new methods aiming to overcome the sign…

An ion and a polar molecule interact by an anisotropic ion-dipole potential scaling as $- \alpha \cos (\theta)/r^2$ at large distances. Due to its long-range character, it modifies the properties of angular wave functions, which are no…

Background: An accurate way to incorporate long range Coulomb interaction alongside short-range nuclear interaction has been a challenge for theoretical physicists. Purpose: In this paper, we propose a methodology based on the reference…

We examine whether the self interaction correction method by Harrison, which does not introduce the spherical single particle density approximation to energy functional, can be applied to Na clusters. We show that it does not work well,…

The transition-matrix ($T$-matrix) approach provides a general formalism to study scattering problems in various areas of physics, including acoustics (scalar fields) and electromagnetics (vector fields), and is related to the theory of the…

Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…

We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…

Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic $T_2^2$ terms that typically balance out small energy…

We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…

We extend the formalism for the calculation of the relativistic corrections to the Sunyaev-Zel'dovich effect for clusters of galaxies and include the multiple scattering effects. We present a systematic method for the inclusion of the…

The influence of ions on the bulk phase behavior of binary liquid mixtures acting as their solvents and on the corresponding interfacial structures close to a planar wall is investigated by means of density functional theory based on local…

We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they…

The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…

Traditionally, X-ray scattering techniques have been used to detect the breaking of the structural symmetry of the lattice, which accompanies a periodic displacement of the atoms associated with charge density wave (CDW) formation in the…

Multiport network theory has been proved to be a suitable abstraction model for analyzing and optimizing reconfigurable intelligent surfaces (RISs) in an electromagnetically consistent manner, especially for studying the impact of the…

We present a strategy for the systematic extraction of a vast amount of detailed information on polarized parton densities and fragmentation functions from semi-inclusive deep inelastic scattering l+N -> l+h+X, in both LO and NLO QCD. A…

Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…

The Sudden Approximation (SA) for scattering of atoms from surfaces is generalized to allow for double collision events and scattering from time-dependent quantum liquid surfaces. The resulting new schemes retain the simplicity of the…

We present a new approach to real-space multiple-scattering theory for molecules and clusters, based on the two-potential (distorted-wave) Lippmann-Schwinger equation formalism. Our approach uses a recently developed form [D. L. Foulis,…