Related papers: Comment to "Comment on 'Unified treatment for the …
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…
We extend prior work to derive three additional M-1-dimensional integral representations--over the interval $[0,1]$ --for products of M Slater orbitals that allows their magnitudes of coordinate vector differences (square roots of…
We have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schr\"odinger equation using a mixed basis…
By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two-and four-component spinor wave functions, and Slater spinor orbitals…
This article is a thorough critique to the Plakhutin-Davidson's comments made to our paper published in the recent year. A detailed critical examination of the arguments that led to the suggested comments by Plakhutin and Davidson reveals…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
This comment regards a central aspect of the referred-to paper, the issue of convergence of the large coordination-number expansion. Perturbation expansions of expressions containing a large number of parameters are generally invalid due to…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
An effective scheme within two displaced bosonic operators with equal positive and negative displacements is extended to study qubit-oscillator systems analytically in an unified way. Many previous analytical treatments, such as generalized…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
Electronic structure methods that exploit nonorthogonal Slater determinants face the challenge of efficiently computing nonorthogonal matrix elements. In a recent publication, H. G. A. Burton, J. Chem. Phys. 154, 144109 (2021), I introduced…
Our paper [Phys. Rev. A 93, 052512 (2016)], proposing a novel form of single determinant wave function that admits non-idempotent 1-electron density matrices, has recently received a Comment [Phys. Rev. A ??, 0????? (2017)] suggesting a…
The classification of the unitary irreducible representations of symmetry groups is a cornerstone of modern quantum physics, as it provides the fundamental building blocks for constructing the Hilbert spaces of theories admitting these…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
The goal of this work is threefold. First, we give an expression of the most general five point integral on M_{0,n} in terms of Chebyshev polynomials. Second, we choose a special kinematics that transforms the polynomial form of the…
In the years from 2001 to 2006, Guseinov and his coworkers published 40 articles on the derivation and application of one-range addition theorems. In E. J. Weniger, Extended Comment on ``One-Range Addition Theorems for Coulomb Interaction…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…