Related papers: Efficient calculation of the Coulomb matrix and it…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
Coulomb collisions in particle simulations for weakly coupled plasmas are modeled by the Landau-Fokker-Planck equation, which is typically solved by Monte-Carlo (MC) methods. One of the main disadvantages of MC is the timestep accuracy…
The impact of the strongly attractive electromagnetic field of heavy nuclei on electrons in quasi-elastic (e,e') scattering is often accounted for by the effective momentum approximation. This method is a plane wave Born approximation which…
We present a recursive algorithm for multi-coefficient inversion in nonlinear Helmholtz equations with polynomial-type nonlinearities, utilizing the linearized Dirichlet-to-Neumann map as measurement data. To achieve effective recursive…
Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…
The $k$-method is the isogeometric method based on splines (or NURBS, etc.) with maximum regularity. When implemented following the paradigms of classical finite element methods, the computational resources required by the $k-$method are…
We present an improved version of the Wong formula for heavy-ion fusion, where the parameters of the parabolic approximation of the Coulomb barrier are replaced by parameters of the l-dependent potential at an effective partial-wave. A…
By an idealized quantum mechanical model, we formally describe the dispersion of nonretarded electromagnetic waves that express charge density oscillations near a fixed plane in three spatial dimensions (3D) at zero temperature. Our goal is…
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling,…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
We introduce a generic approach to study interaction effects in diffusive or chaotic quantum dots in the Coulomb blockade regime. The randomness of the single-particle wave functions induces randomness in the two-body interaction matrix…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
Phase-space representations are a family of methods for dynamics of both bosonic and fermionic systems, that work by mapping the system's density matrix to a quasi-probability density and the Liouville-von Neumann equation of the…
In this paper, we provide a theoretical description, and calculate, the nonlinear frequency shift, group velocity and collionless damping rate, $\nu$, of a driven electron plasma wave (EPW). All these quantities, whose physical content will…
The "Coulomb phase" is an emergent state for lattice models (particularly highly frustrated antiferromagnets) which have local constraints that can be mapped to a divergence-free "flux". The coarse-grained version of this flux or…
We report an accessible and robust tool for evaluating the effects of Coulomb collisions on a test particle in a plasma that obeys Maxwell-J\"uttner statistics. The implementation is based on the Beliaev-Budker collision integral which…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…