相关论文: From energy-density functionals to mean field pote…

In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…

Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…

Naive dimensional analysis based on chiral effective theory, when adapted to nuclear energy density functionals, prescribes natural units and a hierarchy of contributions that could be used to constrain fits of generalized functionals. By…

We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…

Starting with a Chern-Simons theory, we derive an effective action for interacting quantum Hall skyrmions that takes into account both large-distance physics and short-distance details as well. We numerically calculate the classical static…

A completely microscopic beyond mean-field approach has been elaborated to overcome some intrinsic limitations of self-consistent mean-field schemes applied to nuclear systems, such as the incapability to produce some properties of…

In this paper, we propose and analyze a gradient flow based Kohn-Sham density functional theory. First, we prove that the critical point of the gradient flow based model can be a local minimizer of the Kohn-Sham total energy. Then we apply…

The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…

We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…

Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…

We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…

Effective field theory allows for a systematic and model-independent derivation of the forces between nucleons in harmony with the symmetries of Quantum Chromodynamics. We review the foundations of this approach and discuss its application…

We discuss the simple microscopic derivation of a hydrophobic effect. Our approach is based on the standard functional representation of the partition function of interacting classical particles and subsequent passage to collective…

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…

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 use self-consistent mean-field methods in combination with the interacting boson model (IBM) of nuclei, to establish a linkage between universal energy density functionals (EDFs) and partial dynamical symmetry (PDS). An application to…

In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functional theory (DFT). The equivalence between either a local or global minimizer of the KS total energy minimization problem and the solution to…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…

In this paper, a new analysis for existence, uniqueness, and regularity of solutions to a time-dependent Kohn-Sham equation is presented. The Kohn-Sham equation is a nonlinear integral Schroedinger equation that is of great importance in…