Related papers: Accelerating inverse Kohn-Sham calculations using …

Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…

We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…

This paper applies meshless method of lines, which uses radial basis functions (RBFs) as a spatial collocation scheme to solve the Coupled Drinfeld's-Sokolov-Wilson System. Runge-Kutta method is used for time integration of the system of…

Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…

In this paper, we develop a sparse grid discontinuous Galerkin (DG) scheme for transport equations and applied it to kinetic simulations. The method uses the weak formulations of traditional Runge-Kutta DG (RKDG) schemes for hyperbolic…

Reduced modeling of a computationally demanding dynamical system aims at approximating its trajectories, while optimizing the trade-off between accuracy and computational complexity. In this work, we propose to achieve such an approximation…

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…

To understand high precision observations of exoplanets and brown dwarfs, we need detailed and complex general circulation models (GCMs) that incorporate hydrodynamics, chemistry, and radiation. For this study, we specifically examined the…

This paper considers the discontinuous Galerkin (DG) methods for solving the Vlasov-Maxwell (VM) system, a fundamental model for collisionless magnetized plasma. The DG methods provide accurate numerical description with conservation and…

We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…

Estimating the ratio of two probability densities from finitely many observations of the densities is a central problem in machine learning and statistics with applications in two-sample testing, divergence estimation, generative modeling,…

We start with a Riemann-Hilbert problem (RHP) related to a BD.I-type symmetric spaces $SO(2r+1)/S(O(2r-2s +1)\otimes O(2s))$, $s\geq 1$. We consider two Riemann-Hilbert problems: the first formulated on the real axis $\mathbb{R}$ in the…

This work introduces a novel algorithm to solve large-scale eigenvalue problems and seek a small set of eigenpairs. The method, called randomized Krylov-Schur (rKS), has a simple implementation and benefits from fast and efficient…

Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…

Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…

The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…

The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…

The Korkine-Zolotareff (KZ) reduction is one of the often used reduction strategies for lattice decoding. In this paper, we first investigate some important properties of KZ reduced matrices. Specifically, we present a linear upper bound on…

We develop a method that can constrain any local exchange-correlation potential to preserve ba-sic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals, a constraint-preserving…

The ground-state and low-energy excitations of quantum Hall systems are studied by the density matrix renormalization group (DMRG) method. From the ground-state pair correlation functions and low-energy excitions, the ground-state phase…