Related papers: Comparison of three different self-interaction cor…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
High-fidelity modeling of plasma-based acceleration (PBA) requires the use of 3D fully nonlinear and kinetic descriptions based on the particle-in-cell (PIC) method. Three-dimensional PIC algorithms based on the quasi-static approximation…
Based on the Kotliar-Ruckenstein slave-boson scheme we develop a configuration-interaction (CI) approach which is suitable to improve the energy of symmetry-broken saddle-point solutions. The theory is applied to spin-polaron states in the…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of non-covalent interactions, such as hydrogen bonds, dispersion, and mixed non-covalent interactions as well as prototypical…
Non-linear self-interference (SI) cancellation constitutes a fundamental problem in full-duplex communications, which is typically tackled using either polynomial models or neural networks. In this work, we explore the applicability of a…
A microscopic configuration-interaction (CI) methodology is introduced to enable bottom-up Schroedinger-equation emulation of unconventional superconductivity in ultracold optical traps. We illustrate the method by exploring the properties…
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-type orbitals. In this present study, the accuracy limits of…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
We find an exact general solution to the three-dimensional (3D) Ising model via an exact self-consistency equation for nearest-neighbors' correlations. It is derived by means of an exact solution to the recurrence equations for partial…
Using transfer-matrix method a correspondence between $2D$ classical spin systems ($2D$ Ising model and six-vertex model) and $1D$ quantum spin systems is considered. We find the transfer matrix in two limits - in a well-known…
A special family of solvable five-vertex model is introduced on a square lattice. In addition to the usual nearest neighbor interactions, the vertices defining the model also interact alongone of the diagonals of the lattice. Such family of…
An effective approach for solving the three-dimensional Dirac equation for spherically symmetric local interactions, which we have introduced recently, is reviewed and consolidated. The merit of the approach is in producing Schrodinger-like…
In the Ermak-McCammon algorithm for Brownian Dynamics, the hydrodynamic interactions (HI) between N spherical particles are described by a 3N x 3N diffusion tensor. This tensor has to be factorized at each timestep with a runtime of O(N^3),…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions…
Understanding the behavior of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of…
The shrinking core model describes the reaction of a spherical solid particle with a surrounding fluid. In this work, we revisit the SCM by deriving it from the underlying physical processes and performing a careful non-dimensionalisation,…
We present a concise account of our development of the first genuine Local Density Approximation (LDA) to the Energy Density Functional (EDF) for fermionic systems with superfluid correlations, with a particular emphasis to nuclear systems.
We use the newly developed Multi-Reference In-Medium Similarity Renormalization Group to study all even isotopes of the calcium and nickel isotopic chains, based on two- plus three-nucleon interactions derived from chiral effective field…