Related papers: Dynamic Learning of Correlation Potentials for a T…

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…

As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…

Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…

We obtain the exact Kohn-Sham potentials $V_{\mathrm{KS}}$ of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-dependent electron density and current density obtained from…

Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…

The frequency-dependent exchange-correlation potential, which appears in the usual Kohn-Sham formulation of a time-dependent linear response problem, is a strongly nonlocal functional of the density, so that a consistent local density…

Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interactions from data using differentiable simulations (DiffSim).…

In this paper, a new analysis for existence, uniqueness, and regularity of solutions to a time-dependent Kohn-Sham equation is presented. The Kohn-Sham equation is a nonlinear integral Schroedinger equation that is of great importance in…

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…

By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist…

We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…

Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…

We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…

We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functional theory. To this end, we develop a way of training…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

Many application models in quantum physics and chemistry require to control multi-electron systems to achieve a desired target configuration. This challenging task appears possible in the framework of time-dependent density functional…

We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…