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We formulate equations of time-dependent density functional theory (TDDFT) in the co-moving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the co-moving frame the current…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

We investigate the problem of an ultracold atomic gas in the superfluid phase flowing in the presence of a potential barrier or a periodic potential. We use a hydrodynamic scheme in the local density approximation (LDA) to obtain an…

The document describes a numerical algorithm to simulate plasmas and fluids in the 3 dimensional space by the Euler method, in which the spatial meshes are fixed to the space. The plasmas and fluids move through the spacial Euler mesh…

Accurately resolving steady electrohydrodynamic (EHD) flows presents a formidable computational challenge due to the strong nonlinear coupling between charged-particle density, velocity fields, and electric potential. These interactions…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

We examine the physical basis for algorithms to replace mixing-length theory (MLT) in stellar evolutionary computations. Our 321D procedure is based on numerical solutions of the Navier-Stokes equations. These implicit large eddy…

The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…

Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…

Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…

Physics-constrained data-driven computing is an emerging hybrid approach that integrates universal physical laws with data-driven models of experimental data for scientific computing. A new data-driven simulation approach coupled with a…

A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

One of the most important open challenges in modern Kohn-Sham (KS) density-functional theory (DFT) is the correct treatment of fractional electron charges and spins. Approximate exchange-correlation (XC) functionals struggle to do this in a…

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…

Simulations of galaxy formation follow the gravitational and hydrodynamical interactions between gas, stars and dark matter through cosmic time. The huge dynamic range of such calculations severely limits strong scaling behaviour of the…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…