Related papers: Depurated Inversion Method for Orbital-Specific Ex…
A general new technique to solve the two-center problem with arbitrarily-orientated deformed realistic potentials is demonstrated, which is based on the powerful potential separable expansion method. As an example, molecular single-particle…
It is now straightforward to carry out S-matrix to potential inversion over a very wide range of energies and for a wide range of projectile-target combinations. Inversion is possible in many cases involving spin. IP inversion also permits…
Fixed energy inverse scattering theory has been used to define central and spin-orbit Schr\"odinger potentials for the scattering of 5 eV polarized electrons from Xe atoms. The results are typical for a range of such data; including…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
Arguments showing that exchange-only optimized effective potential (xOEP) methods, with finite basis sets, cannot in general yield the Hartree-Fock (HF) ground state energy, but a higher one, are given. While the orbital products of a…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
An approximate method is proposed for the recovery of a compactly supported spherically-symmetric potential from the set of fixed-energy phase-shifts known for all angular momenta. The method reduces the inverse scattering problem to a…
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"{o}dinger equation as an integral equation relying heavily on convolutions. The solver supports different…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
In this paper, we consider the scattering theory of the radial solution to focusing energy-subcritical Hartree equation with inverse-square potential in the energy space $H^{1}(\mathbb{R}^d)$ using the method from \cite{Dodson2016}. The…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Improved potential solutions are presented for the inverse scattering problem for $d$+$^4$He data. The input for the inversions includes both the data of recent phase shift analyses and phase shifts from RGM coupled-channel calculations…
We develop a generalized Newton scheme IHNC for the construction of effective pair potentials for systems of interacting point-like particles.The construction is made in such a way that the distribution of the particles matches a given…
Imaging structures at the molecular level is a fast developing interdisciplinary research field that spans across the boundaries of physics and chemistry. High spatial resolution images of molecules can be obtained with photons or ultrafast…
This paper addresses the inverse scattering problem of a random potential associated with the polyharmonic wave equation in two and three dimensions. The random potential is represented as a centered complex-valued generalized microlocally…