相关论文: New Algebraic Formulation of Density Functional Ca…

We provide a description of interacting quantum fields in terms of density matrices for any occupation numbers in Fock space in a momentum basis. As a simple example, we focus on a real scalar field interacting with another real scalar…

Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…

Bayesian inference requires specification of a single, precise prior distribution, whereas frequentist inference only accommodates a vacuous prior. Since virtually every real-world application falls somewhere in between these two extremes,…

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…

This article introduces a novel nonparametric methodology for Generalized Linear Models which combines the strengths of the binary regression and latent variable formulations for categorical data, while overcoming their disadvantages.…

A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…

This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…

Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…

In this paper, we investigate the problem of mining numerical data in the framework of Formal Concept Analysis. The usual way is to use a scaling procedure --transforming numerical attributes into binary ones-- leading either to a loss of…

A new totally algebraic formalism based on general, abstract ladder operators has been proposed. This approach heavily grounds in the superoperator formalism of Primas. However it is necessary to introduce many improvements in his…

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…

Historically, spectroscopic techniques have been essential for studying the optical properties of thin solid films. However, existing formulae for both normal transmission and reflection spectroscopy often rely on simplified theoretical…

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…

In this article, we consider the generalized version $d^f_g$ of the natural density function introduced in \cite{BDK} where $g : \N \rightarrow [0,\infty)$ satisfies $g(n) \rightarrow \infty$ and $\frac{n}{g(n)} \nrightarrow 0$ whereas $f$…

We present a generalized framework, renormalized density matrix downfolding (RDMD), to derive systematically improvable, highly accurate, and nonperturbative effective models from ab initio calculations. This framework moves beyond the…

A differential algebra of nonlinear generalized functions is presented as a tool for a wide range of nonsmooth nonlinear problems. The power of the differential algebra is used to do mathematical calculations or proofs; then the final…

Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in program packages, the novel DFAs need to be (re)implemented.…

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…