相关论文: Schr\"odinger equations for the square root densit…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
We study spectra of Schr\"odinger operators on $\RR^d$. First we consider a pair of operators which differ by a compactly supported potential, as well as the corresponding semigroups. We prove almost exponential decay of the singular values…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
Expansion of a wave function in a basis of eigenfunctions of a differential eigenvalue problem lies at the heart of the R-matrix methods for both the Schr\"odinger and Dirac particles. A central issue that should be carefully analyzed when…
In this chapter, we describe three related studies of the universal physics of two-component unitary Fermi gases with resonant short-ranged interactions. First we discuss an ab initio auxiliary field quantum Monte Carlo technique for…
We consider one-dimensional random Schr\"odinger operators with a background potential, arising in the inverse problem of scattering. We study the influence of the background potential on the essential spectrum of the random Schr\"odinger…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
The scattering matrix of the Schrodinger operator with smooth short-range electric and magnetic potentials is considered. The asymptotic density of the eigenvalues of this scattering matrix in the high energy regime is determined. An…
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Schr\"odinger operators often display singularities at the origin, the Coulomb problem in atomic physics or the various matter coupling terms in the Friedmann-Robertson-Walker problem being prominent examples. For various applications it…
This paper is concerned with the connection between density matrix method, supersymmetric quantum mechanics and Lewis-Riesenfeld invariant theory. It is shown that these three formulations share the common mathematical structure:…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We study generalizations of the Schr\"odinger problem in statistical mechanics in two directions: when the density is constrained at more than two times, and when the joint law of the initial and final positions for the particles is…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
The object of the present study is the integrated density of states of a quantum particle in multi-dimensional Euclidean space which is characterized by a Schr{\"o}dinger operator with magnetic field and a random potential which may be…
We consider a natural class of extensions of the Anderson model on $\mathbb Z^d$, called random block Schr\"odinger operators (RBSOs), defined on the $d$-dimensional torus $(\mathbb Z/L\mathbb Z)^d$. These operators take the form…
We consider a product of an arbitrary number of independent rectangular Gaussian random matrices. We derive the mean densities of its eigenvalues and singular values in the thermodynamic limit, eventually verified numerically. These…