相关论文: Semilocal Pauli-Gaussian Kinetic Functionals for O…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…

We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…

Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…

We visualize the Kohn-Sham kinetic energy density (KED), and the ingredients -- the electron density, its gradient and Laplacian -- used to construct orbital-free models of it, for the AE6 test set of molecules. These are compared to…

The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…

We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…

We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local reformulation of the electrostatics, we develop a novel…

We show that the Kohn-Sham positive-definite kinetic energy (KE) density significantly differs from the von Weizs\"acker (VW) one at the nuclear cusp as well as in the asymptotic region. At the nuclear cusp, the VW functional is shown to be…

Operator learning offers a powerful paradigm for solving parametric partial differential equations (PDEs), but scaling probabilistic neural operators such as the recently proposed Gaussian Processes Operators (GPOs) to high-dimensional,…

Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…

Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…

In geostatistics, traditional spatial models often rely on the Gaussian Process (GP) to fit stationary covariances to data. It is well known that this approach becomes computationally infeasible when dealing with large data volumes,…

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…

Near-Gaussian probability densities are common in many important physical applications. Here we develop an asymptotic expansion methodology for computing entropic functionals for such densities. The expansion proposed is a close relative of…

The non-additive non-interacting kinetic energy is calculated exactly for fragments of H$_2$, Li$_2$, Be$_2$, C$_2$, N$_2$, F$_2$, and Na$_2$ within partition density-functional theory. The resulting fragments are uniquely determined and…