Related papers: Electronic Structure Calculation with the Exact Ps…
We introduce a basis set consisting of three-dimensional Deslauriers--Dubuc wavelets and solve numerically the Schr\"odinger equations of H and He atoms and molecules $\mathrm{H}_2$, $\mathrm{H}_2^+$, and $\mathrm{LiH}$ with HF and DFT…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
Full-potential electronic structure calculations for periodic systems retain the Coulomb singularity at the nuclei, which induces cusp behavior of the orbitals near the nuclei while leaving the interstitial region smooth. This multiscale…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…
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 set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
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…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
A technique to deal with Coulomb electron distortions in the analysis of (e,e'p) reactions is presented. Thereby, no approximations are made. The suggested technique relies on a partial-wave expansion of the electron wave functions and a…