Related papers: Spectral-partitioned Kohn-Sham density functional …
The calculation of the optical properties of hot dense plasmas with a model that has self-consistent plasma physics is a grand challenge for high energy density science. Here we exploit a recently developed electronic structure model that…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
Reducing the many-fermion problem to a set of single-particle (s.p.) equations, the Kohn-Sham (KS) theory has provided a practical tool to implement \textit{ab initio} calculations of ground-state energies and densities in many-electron…
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…
This is a short review on the thermal, spectral representation in the real-time version of the finite temperature quantum field theory. After presenting a clear derivation of the spectral representation, we discuss the properties of its…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
In this paper we study the question of effective field assignment to measured or nonperturbatively calculated spectral functions. The straightforward procedure is to approximate it by a sum of independent Breit-Wigner resonances, and assign…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
In this work, the particle number projection at finite temperature is incorporated into self-consistent Skyrme density functional calculations. In particular, the energies of compound nuclei as a function of deformations are calculated…
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…