相关论文: Linear Jacobi-Legendre expansion of the charge den…

We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…

We use voxel deep neural networks to predict energy densities and functional derivatives of electron kinetic energies for the Thomas-Fermi model and Kohn-Sham density functional theory calculations. We show that the ground-state electron…

Nuclear density functional theory (DFT) is able to reproduce the saturation properties of nuclear matter, as well as properties of finite nuclei. Consequently, the DFT calculations are applicable to nuclei across a wide range of masses on…

A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption…

Density Functional Theory (DFT) is a widely used computational method for estimating the energy and behavior of molecules. Machine Learning Interatomic Potentials (MLIPs) are models trained to approximate DFT-level energies and forces at…

Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot--dependence…

Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…

We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…

We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

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…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…

While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding…

Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…