Related papers: Parameterized optimized effective potential for th…
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…
Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be flexibly encoded into descriptor schemes,…
Previously proposed procedure for improving the effective potential by using renormalization group equation (RGE) is generalized so as to be applicable to any system containing several different mass scales. If one knows L-loop effective…
We construct the potentials that describe the spectrum and decay of electromagnetic bound states of hadrons, and are consistent with ChPT. These potentials satisfy the matching condition which enables one to express the parameters of the…
An exterior complex scaling technique is applied to compute Stark resonance parameters for two molecular orbitals ($1b_{1}$ and $1b_{2}$) represented in the field-free limit in a single-center expansion. For electric DC field configurations…
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other…
We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
A simple formalism for exploring quantum scattering and possible bound states in an arbitrary symmetric and localized potential in a unified way is presented. The symmetric square barrier and well potentials are used for illustrating the…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
This paper presents a joint optimisation framework for optimal estimation and stochastic optimal control with imperfect information. It provides a estimation and control scheme that can be decomposed into a classical optimal estimation step…
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…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
In a previous paper we solved a countably infinite family of one-dimensional Schr\"odinger equations by showing that they were supersymmetric partner potentials of the standard quantum harmonic oscillator. In this work we extend these…
We obtain a closed form expression for the energy spectrum of $\mathcal{P}\mathcal{T}$-symmetric superlattice systems with complex potentials of periodic sets of two $\delta$-potentials in the elementary cell. In the presence of periodic…
A framework is introduced for expressing electromagnetic (EM) potentials and fields of single atomic or molecular emitters modeled as oscillating dipoles, which follows a recently proposed method for solving inhomogeneous wave equations for…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…