Related papers: Methods to generate the reference total and Pauli …

We show that the finite-basis optimized effective potential (OEP) equations exhibit previously unknown singular behavior.Imposing continuity, we derive new well-behaved finite-basis-set OEP equations that determine OEP for any orbital and…

We approximate given potentials by means of the specially introduced reference potentials. On the one hand their parameters may be easily found from the usual WKB integral for the given potential; on the other hand they allow a simple…

The oscillator representation method is presented and used to calculate the energy spectra for a superposition of Coulomb and power-law potentials and for Coulomb and Yukawa potentials. The method provides an efficient way to obtain…

All living cells transport molecules and ions across membranes, often against concentration gradients. This active transport requires continual energy expenditure and is clearly a nonequilibrium process for which standard equilibrium…

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…

We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…

Using field-theoretic methods, we calculate the internal energy for the One-Component Plasma (OCP). We go beyond the recent calculation by Brilliantov [N. Brilliantov, Contrib. Plasma Phys. 38, pg. 489 (1998) / cond-mat/9805358] by…

Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic…

We present a novel way to compute the one-loop ring-improved effective potential numerically, which avoids the spurious appearence of complex expressions and at the same time is free from the renormalization ambiguities of the…

We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…

We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…

We show that the pressure acting on atoms and molecular systems within the compression cavity of the eXtreme-Pressure Polarizable Continuum method can be expressed in terms of the electron density of the systems and of the Pauli-repulsion…

We summarize several semi-phenomenological approaches to estimate the internal energy of one-component-plasma (OCP) in two (2D) and three (3D) dimensions. Particular attention is given to a hybrid approach, which reproduces the…

Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…

In a recent work, M.Kohout (M.Kohout, Int.J.Quant.Chem. 87, 12 2002) raised the important question of how to make a correct use of Bohm's approach for defining a quantum potential. In this work, by taking into account Kohout's results, we…

We apply a simple transformation method to construct a set of new exactly solvable potentials (ESP) which gives rise to bound state solution of $D$-dimensional Schr\"odinger equation. The important property of such exactly solvable quantum…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…

In this paper we present a procedure to integrate, up to quadratures, the matching conditions of the energy shaping method. We do that in the context of underactuated Hamiltonian systems defined by simple Hamiltonian functions. For such…

We calculate the two-particle irreducible (2PI) effective potential of the O(N) linear sigma model in 1+1 dimensions. The approximations we use are the next-to-leading order of a 1/N expansion (for arbitrary N) and a kind of "resummed loop…