Related papers: Optimized Gaussian exponents for Goedecker-Teter-H…
For composite systems made of $N$ different particles living in a space characterized by the same deformed Heisenberg algebra, but with different deformation parameters, we define the total momentum and the center-of-mass position to first…
Many problems in science and engineering can be rigorously recast into minimizing a suitable energy functional. We have been developing efficient and flexible solution strategies to tackle various minimization problems by employing finite…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
The purpose of this paper is to use semiclassical analysis to unify and generalize Lp estimates on high energy eigenfunctions and spectral clusters. In our approach these estimates do not depend on ellipticity and order, and apply to…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
The construction of high order entropy stable collocation schemes on quadrilateral and hexahedral elements has relied on the use of Gauss-Legendre-Lobatto collocation points and their equivalence with summation-by-parts (SBP) finite…
A Gaussian operator representation for the many body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett, v93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this…
Minimization of the number of numerically calculated coefficients for new analytical forms as a product of exponential function r1 by the sum of the exponential terms Ai*exp(-ai*r2) have been done. The optimum is N=10. Calculations have…
In this paper we describe the pseudoparticles, holons, and spinons whose occupancy configurations describe the energy eigenstates of the one-dimensional (1D) Hubbard model in terms of rotated electrons. Rotated electrons are related to…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
Recently, Hohenstein et al[1] introduced tensor hypercontraction density fitting to decompose the rank-4 electron repulsion integral tensor as the product of five rank-2 tensors. In this paper, we use this methodology to construct an…
We present a new compatible finite element advection scheme for the compressible Euler equations. Unlike the discretisations described in Cotter and Kuzmin (2016) and Shipton et al (2018), the discretisation uses the lowest-order family of…
Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability -- key aspects for practical device integration. While…
In this article we establish a global subelliptic estimate for Kramers-Fokker-Planck operators with homogeneous potentials $V(q)$ under some conditions, involving in particular the control of the eigenvalues of the Hessian matrix of the…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
We study single electron spectral functions in a quantum dimer model introduced by Punk, Allais and Sachdev (Ref. [1]). The Hilbert space of this model is spanned by hard-core coverings of the square lattice with two types of dimers:…
A model of a three Pomeron contribution to high energy elastic $pp$ and $\bar p p$ scattering is proposed. The data are well described for all momenta ($0.01\le |t|\le 14. GeV^2$) and energies ($8.\le\sqrt{s}\le 1800. GeV$) ($\chi^2/{\rm…
Using large-scale Monte Carlo calculations, we consider strongly disordered Heisenberg models on a cubic lattice with missing sites (as in diluted magnetic semiconductors such as Ga_{1-x}Mn_{x}As). For disorder ranging from weak to strong…