Related papers: Model density approach to Ewald summations
We derive an effective electronic Hamiltonian for square lattice Hubbard-Holstein model (HHM) in the strong electron-electron (e-e) and electron-phonon (e-ph) coupling regime and under non-adiabatic conditions ($t/\omega_0 \leq 1$), $t$ and…
Many-body interactions arise naturally in the perturbative treatment of classical and quantum many-body systems and play a crucial role in the description of condensed matter systems. In the case of three-body interactions, the…
Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We consider Bose-Einstein condensation of massive electrically charged scalars in a uniform background of charged fermions. We focus on the case when the scalar condensate screens the background charge, while the net charge of the system…
An expression for the density of a planar induced vacuum charge is obtained in a strong Coulomb potential in coordinate space. Treatment is based on a self-adjoint extension approach for constructing of the Green's function of a charged…
Motivated by classical vortex blob methods for the Euler equations, we develop a numerical blob method for the aggregation equation. This provides a counterpoint to existing literature on particle methods. By regularizing the velocity field…
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into $N^3$ sub-cubes and doing the sums results in slow convergence…
A rigorous proof for convergence of the Wolf method for calculating electrostatic energy of a periodic lattice is presented. In particular, we show that for an arbitrary lattice of unit cells, the lattice sum obtained via Wolf method…
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudo-potential based charge density distributions, and it is…
Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate…
This work further develops the calculation of QED effects in a finite Gaussian basis. We focus on the non-linear ${\alpha}(Z{\alpha})^{n\ge 3}$ contribution to the vacuum polarization density, computing the energy shift of 1s$_{1/2}$ states…
We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The new method, SALTER, builds on the…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
Recent studies on confined crystals of charged colloidal particles are reviewed, both in equilibrium and out of equilibrium. We focus in particular on direct comparisons of experiments (light scattering and microscopy) with lattice sum…