Related papers: A polynomial Ansatz for Norm-conserving Pseudopote…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
With the goal of obtaining strong relaxations for binary polynomial optimization problems, we introduce the pseudo-Boolean polytope defined as the convex hull of the set of binary points satisfying a collection of equations containing…
We start from a seven parameters (six continuous and one discrete) family of non-central exactly solvable potential in three dimensions and construct a wide class of ten parameters (six continuous and four discrete) family of rationally…
This work proposes a structure-preserving model reduction method for marginally stable linear time-invariant (LTI) systems. In contrast to Lyapunov-stability-based approaches---which ensure the poles of the reduced system remain in the open…
Pseudo-Boolean constraints are omnipresent in practical applications, and thus a significant effort has been devoted to the development of good SAT encoding techniques for them. Some of these encodings first construct a Binary Decision…
We introduce a subexponential algorithm for geometric solving of multivariate polynomial equation systems whose bit complexity depends mainly on intrinsic geometric invariants of the solution set. From this algorithm, we derive a new…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
In this paper we propose and analyze a finite difference numerical scheme for the Poisson-Nernst-Planck equation (PNP) system. To understand the energy structure of the PNP model, we make use of the Energetic Variational Approach (EnVarA),…
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…
Within the context of Supersymmetric Quantum Mechanics and its related hierarchies of integrable quantum Hamiltonians and potentials, a general programme is outlined and applied to its first two simplest illustrations. Going beyond the…
The approximate numerical method for a calculation of a quantum wave impedance in a case of a potential energy with a complicated spatial structure is considered. It was proved that the approximation of a real potential by a piesewise…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
We report on a theoreticl study of the electronic structure of quasiperiodic, quasi-one-dimensional systems where fully three dimensional interaction potentials are taken into account. In our approach, the actual physical potential acting…
The present contribution concerns the computation of energy eigenvalues of a perturbed anharmonic coulombic potential with irregular singularities using a combination of the Sinc collocation method and the double exponential transformation.…
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…
We derive a generalized zero-range pseudopotential applicable to all partial wave solutions to the Schroedinger equation based on a delta-shell potential in the limit that the shell radius approaches zero. This properly models all higher…
The pseudoperturbative shifted-l expansion technique (PSLET) is introduced to determine nodeless states of the 2D Schrodinger equation with an arbitrary cylindrically symmetric potentials. Exact energy eigenvalues and eigenfunctions for the…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
An asymptotic preserving and energy stable scheme for the Euler-Poisson system under the quasineutral scaling is designed and analysed. Correction terms are introduced in the convective fluxes and the electrostatic potential, which lead to…