Related papers: Basis functions for electronic structure calculati…
Electrodynamic spherical harmonic is a second rank tensor in three-dimensional space. It allows to separate the radial and angle variables in vector solutions of Maxwell's equations. Using the orthonormalization for electrodynamic spherical…
Gausslets are one of the few examples of basis sets for electronic structure which allow for two-index/diagonal electron-electron interaction terms. A weakness of gausslets is that, because of their 1D origin, they have been tied to…
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab-initio calculations of molecules are evaluated over the non-integer Slater-type orbitals via ellipsoidal coordinates. These integrals…
A method is described by which a function defined on a cubic grid (as from a finite difference solution of a partial differential equation) can be resolved into spherical harmonic components at some fixed radius. This has applications to…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by…
This article is the second in a series of two papers concerning the mathematical study of a boundary integral equation of the second kind that describes the interaction of $N$ dielectric spherical particles undergoing mutual polarisation.…
The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of approximately 0.3 electrons…
This paper presents a simple and effective new numerical scheme for the computation of electrostatic fields exterior to a collection of close-to-touching discs. The method is presented in detail for the two-cylinder case. The key idea is to…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
The electron structure functions are studied in polarized $e^+e^-$ scattering. The formulae for longitudinally and transversely polarized electrons are presented. The smallnes of the electron mass leads to negligible cross-sections and…
Generalizing the classical Thomson problem to the quantum regime provides an ideal model to explore the underlying physics regarding electron correlations. In this work, we systematically investigate the combined effects of the geometry of…
This paper studies numerical integration over the unit sphere $ \mathbb{S}^2 \subset \mathbb{R}^{3} $ by using spherical $t$-design, which is an equal positive weights quadrature rule with polynomial precision $t$. We investigate two kinds…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…