Related papers: Optimal basis set for electronic structure calcula…

We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable…

We propose and analyze new numerical methods to evaluate fractional norms and apply fractional powers of elliptic operators. By means of a reduced basis method, we project to a small dimensional subspace where explicit diagonalization via…

The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…

Based on the Fourier extension, we propose an oversampling collocation method for solving the elliptic partial differential equations with variable coefficients over arbitrary irregular domains. This method only uses the function values on…

A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…

The reduced basis method is used to construct a "universal" basis of Dirac orbitals that may be applicable throughout the nuclear chart to calibrate covariant energy density functionals. Relative to our earlier work using the…

We build a new mathematical model of shape optimization for maximizing ionic concentration governed by the multi-physical coupling steady-state Poisson-Nernst-Planck system. Shape sensitivity analysis is performed to obtain the Eulerian…

Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…

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…

LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…

Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…

We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

We report on an accurate closed form analytical model for the gain of a Brillouin fiber amplifier that accounts for material loss in the depleted pump regime. We determined the operational model limits with respect to its relevant…

The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…

Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…

The electron spectrum in a uniform nanowire with a hexagonal cross-section is calculated by means of a numerical diagonalization of the effective-mass Hamiltonian. Two basis sets are utilized. The wave-functions of low-lying states are…

We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their…