相关论文: A general penalty method for density-to-potential …

We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…

We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…

Transport coefficients for Coulomb collision processes, e.g., friction, energy exchange, and resistivity, are calculated for Debye-screened (Yukawa) plasmas including correlation effects within the binary collision approximation. A…

An effective action approach to Kohn-Sham density functional theory is used to illustrate how the exact Green's function can be calculated in terms of the Kohn-Sham Green's function. An example based on Skyrme energy functionals shows that…

This paper proposes a penalized composite likelihood method for model selection in colored graphical Gaussian models. The method provides a sparse and symmetry-constrained estimator of the precision matrix, and thus conducts model selection…

We discuss the relation of three methods to determine energy levels in lattice QCD simulations: the generalised eigenvalue, the Prony and the generalised pencil of function methods. All three can be understood as special cases of a…

We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…

The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…

For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.

The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…

We present a simple and easy to implement method for the numerical solution of a rather general class of Hamilton-Jacobi-Bellman (HJB) equations. In many cases, the considered problems have only a viscosity solution, to which, fortunately,…

Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…

We study the Kohn-Sham scheme for the calculation of the steady state linear response to a harmonic perturbation that is turned on adiabatically. Although in general the exact time dependent exchange-correlation potential cannot be…

We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…

Density-functional theory for superfluid systems is developed in the framework of the functional renormalization group based on the effective action formalism. We introduce the effective action for the particle-number and nonlocal pairing…

Hohenberg-Kohn (HK) theorem is a cornerstone of modern electronic structure calculations. For interacting electrons, given that the internal part of the Hamiltonian ($\hat H_{int}$), containing the kinetic energy and Couloumb interaction of…

In this paper we present a systematic method to solve the variational problem of the derivation of a self-consistent Kohn-Sham field from an arbitrary local energy functional. We illustrate this formalism with an application in nuclear…

The Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The RKS method utilizes the one- and two-particle reduced density…

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…