Related papers: An exact Coulomb cutoff technique for supercell ca…
We implement a cutoff-independent regularization of four-fermion interactions to calculate the color-superconducting gap parameter in quark matter. The traditional cutoff regularization has difficulties for chemical potentials \mu of the…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…
In past decades, enormous effort has been expended to develop algorithms and even to construct special-purpose computers in order to efficiently evaluate total energies and forces for long-range-interacting particle systems, with the…
The Slater orbitals are the natural basis functions in quantum molecular calculations. Three-center repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear…
Hybrid density functionals show great promise for chemically-accurate first principles calculations, but their high computational cost limits their application in non-trivial studies, such as exploration of reaction pathways of adsorbents…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
Coulomb drag experiments have been an essential tool to study strongly interacting low-dimensional systems. Historically, this effect has been explained in terms of momentum transfer between electrons in the active and the passive layer.…
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, $\textrm{erfc}(\omega r_{12})/r_{12}$. These estimators are much tighter than one based on the…
We present a rigorous efficient event-chain Monte Carlo algorithm for long-range interacting particle systems. Using a cell-veto scheme within the factorized Metropolis algorithm, we compute each single-particle move with a fixed number of…
This article presents a convenient approach to Fourier analysis for the investigation of functions and distributions defined in $\mathbb{T}^m \times \mathbb{R}^n$. Our approach involves the utilization of a mixed Fourier transform,…
Recently there have been several proposals of materials predicted to be nodal-ring semimetals, where zero energy excitations are characterized by a nodal ring in the momentum space. This class of materials falls between the Dirac-like…
While ballistic electrons are a key tool for applications in sensing and flying qubits, sub-nanosecond propagation times and complicated interactions make control of ballistic single electrons challenging. Recent experiments have revealed…
Complete fusion excitation functions of reactions involving breakup are studied by using the empirical coupled-channel (ECC) model with breakup effects considered. An exponential function with two parameters is adopted to describe the…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…
We study the consequences of long-range Coulomb interactions at the critical points between integer/fractional quantum Hall states and an insulator. We use low energy theories for such transitions in anyon gases in the presence of an…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…