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

We review some of the basic mathematical results about density functional theory.

To solve hard problems, AI relies on a variety of disciplines such as logic, probabilistic reasoning, machine learning and mathematical programming. Although it is widely accepted that solving real-world problems requires an integration…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…

First principles approaches have revolutionized our ability in using computers to predict, explore and design materials. A major advantage commonly associated with these approaches is that they are fully parameter free. However, numerically…

A rigorous mathematical theory of dimensional analysis, systematically accounting for the use of physical quantities in science and engineering, perhaps surprisingly, was not developed until relatively recently. We claim that this has…

With distributed computing and mobile applications, synchronizing diverging replicas of data structures is a more and more common problem. We use algebraic methods to reason about filesystem operations, and introduce a simplified definition…

The task of inferring logical formulas from examples has garnered significant attention as a means to assist engineers in creating formal specifications used in the design, synthesis, and verification of computing systems. Among various…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…

Mining and exploring databases should provide users with knowledge and new insights. Tiles of data strive to unveil true underlying structure and distinguish valuable information from various kinds of noise. We propose a novel Boolean…

It is sometimes desirable to produce for a nonlinear system of ODEs a new representation of simpler structural form, but it is well known that this goal may imply an increase in the dimension of the system. This is what happens if in this…

A generalization of the density-functional based tight-binding method (DFTB) for the use with range-separated exchange-correlation functionals is presented. It is based on the Generalized Kohn-Sham (GKS) formalism and employs the density…

Useful relations describing arbitrary parameters of given quantum systems can be derived from simple physical constraints imposed on the vectors in the corresponding Hilbert space. This is well known and it usually proceeds by partitioning…

This paper provides a review of Approximate Bayesian Computation (ABC) methods for carrying out Bayesian posterior inference, through the lens of density estimation. We describe several recent algorithms and make connection with traditional…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

Umbral theory, formulated in its modern version by S. Roman and G.~C. Rota, has been reconsidered in more recent times by G. Dattoli and collaborators with the aim of devising a working computational tool in the framework of special…