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

Incrementalization speeds up computations by avoiding unnecessary recomputations and by efficiently reusing previous results. While domain-specific techniques achieve impressive speedups, e.g., in the context of database queries, they are…

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…

All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…

The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.

Deep matrix factorizations (deep MFs) are recent unsupervised data mining techniques inspired by constrained low-rank approximations. They aim to extract complex hierarchies of features within high-dimensional datasets. Most of the loss…

This paper introduces a new functional expansion framework that extends classical ideas beyond the Taylor series. Unlike traditional Taylor expansions based on local polynomial approximations, the proposed approach arises from exact…

The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…

In this paper we consider the problem of quantizing theories defined over configuration spaces described by non-commuting parameters. If one tries to do that by generalizing the path-integral formalism, the first problem one has to deal…

We demonstrate the power of a first principle-based and practicable method that allows for the perturbative computation of reduced density matrix elements of an open quantum system without making use of any master equations. The approach is…

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…

In this paper we propose some very promissing results in interval arithmetics which permit to build well-defined arithmetics including distributivity of multiplication and division according addition and substraction. Thus, it allows to…

A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…

Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…

This thesis is intended to provide an account of the theory and applications of Operational Methods that allow the "translation" of the theory of special functions and polynomials into a "different" mathematical language. The language we…

Deep generative frameworks including GANs and normalizing flow models have proven successful at filling in missing values in partially observed data samples by effectively learning -- either explicitly or implicitly -- complex,…

There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…

We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…