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A realistic evaluation of Coulomb potential has been made for some selected nuclei using the available model-independent data for the charge density and the recent development of Coulomb energy-density functional. Within the Woods-Saxon…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We present a new numerical method for accurate computations of solutions to (linear) one dimensional Schr\"odinger equations with periodic potentials. This is a prominent model in solid state physics where we also allow for perturbations by…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and ionic materials, and biomolecules. In…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
This paper proposes a new method for converting a time-series into a weighted graph (complex network), which builds on the electrostatic conceptualization originating from physics. The proposed method conceptualizes a time-series as a…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
We present a fast and spectrally accurate method for efficient computation of the three dimensional Coulomb potential with periodicity in one direction. The algorithm is FFT-based and uses the so-called Ewald decomposition, which is…
We present parallelization of a quantum-chemical tree-code [J. Chem. Phys. {\bf 106}, 5526 (1997)] for linear scaling computation of the Coulomb matrix. Equal time partition [J. Chem. Phys. {\bf 118}, 9128 (2003)] is used to load balance…
Accurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent. In this article a new numerical method is…
We present a fast and accurate algorithm for the evaluation of nonlocal (long-range) Coulomb and dipole-dipole interactions in free space. The governing potential is simply the convolution of an interaction kernel $U(\bx)$ and a density…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
Electronic correlations together with dimensional constraints lead to some of the most fascinating properties known in condensed matter physics. As possible candidates where these conditions are realized, semiconductor (111) surfaces and…
We investigate the Coulomb phase shift, and derive and analyze new and more precise analytical formulae. We consider next to leading order terms to the Stirling approximation, and show that they are important at small values of the angular…
In this paper, we present splitting methods that are based on iterative schemes and applied to plasma simulations. The motivation arose of solving the Coulomb collisions, which are modeled by nonlinear stochastic differential equations. We…
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…
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…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…