Related papers: Methods to generate the reference total and Pauli …
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
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…
In this article, we design a fully spectral method in both space and velocity for a linear inhomogeneous kinetic equation with mass, momentum and energy conservation. We focus on the linear BGK equation with a confinement potential $\Phi$,…
The aim of this work is to investigate the application of partial moment approximations to kinetic chemotaxis equations in one and two spatial dimensions. Starting with a kinetic equation for the cell densities we apply a…
In the constrained minimization method of Gidopoulos and Lathiotakis (J. Chem. Phys. 136, 224109), the Hartree exchange and correlation Kohn-Sham potential of a finite $N$-electron system is replaced by the electrostatic potential of an…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
We study the asymptotic expansion of the neutral-atom energy as the atomic number Z goes to infinity, presenting a new method to extract the coefficients from oscillating numerical data. We find that recovery of the correct expansion is an…
We generalize the optimized effective potential (OEP) formalism in the quantum electrodynamical density functional theory (QEDFT) to the case of continuous distribution of photon modes, and study its applicability to dissipative dynamics of…
We obtain exact, simple and very compact expressions for the linearization coefficients of the products of orthogonal polynomials; both the conventional Clebsch-Gordan-type and the modified version. The expressions are general depending…
The Pauli rearrangement potential given by the second-order diagram is evaluated for a nucleon optical model potential (OMP) with $G$ matrices of the nucleon-nucleon interaction in chiral effective field theory. The results obtained in…
We calculate effective potentials in scalar field theories on the maximally supersymmetric pp-wave background in ten dimensions. For this purpose we have to work in the light-cone formulation, and hence we introduce two methods to compute…
We propose a new quantum dynamics method called the effective potential analytic continuation (EPAC) to calculate the real time quantum correlation functions at finite temperature. The method is based on the effective action formalism which…
We calculated the total energy of a semiconductor quantum dot which is defined by the trench gate method. In our calculation we used a recently developed energy functional called ``orbital-free energy functional". We compared the total…
In this paper we derive an almost explicit analytic formula for asymptotic eigenenergy expansion of arbitrary odd degree polynomial potentials of the form $V(x)=(ix)^{2N+1}+\beta _{1}x^{2N}+\beta _{2}x^{2N-1}+\cdot \cdot \cdot \cdot \cdot…
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…
We generalize effective energy variational techniques to study appropriately quantized solitonic field configurations. Our approach rests on collective quantization ideas and is specifically designed for the numerical evaluation of soliton…
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…
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…
For any arbitrary values of $n$ and $l$ quantum numbers, we present a simple exact analytical solution of the $D$-dimensional ($D\geq 2$) hyperradial Schr% \"{o}dinger equation with the Kratzer and the modified Kratzer potentials within the…