Related papers: Effective Static Approximation: A Fast and Reliabl…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
Local adaptivity and mesh refinement are key to the efficient simulation of wave phenomena in heterogeneous media or complex geometry. Locally refined meshes, however, dictate a small time-step everywhere with a crippling effect on any…
The purpose of this work is to generalize the frozen Gaussian approximation (FGA) theory to solve the 3-D elastic wave equation and use it as the forward modeling tool for seismic tomography with high-frequency data. FGA has been previously…
Effective Field Theories (EFTs) capture effects from heavy dynamics at low energy and represent an essential ingredient in the context of Standard Model (SM) precision tests. This document gathers a number of relevant scenarios for heavy…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
The density-density correlations of the non-interacting finite temperature electron gas are discussed in detail. Starting from the ideal linear density response function and utilizing general relations from linear response theory, known and…
We derive exact strong-contrast expansions for the effective dielectric tensor $\epeff$ of electromagnetic waves propagating in a two-phase composite random medium with isotropic components explicitly in terms of certain integrals over the…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit…
Schr\"odinger-Pauli equation (SP-eq) derived from weakly relativistic approximation (WRA) of Dirac eq, combined with Electromagnetic (EM) field Lagrangian for variational principle, is expected to give a new level of EM response theory. A…
It is shown here that the Exact Exchange (EE) formalism provides a natural and rigorous approach for a Density Functional Theory (DFT) of the Integer Quantum Hall Effect (IQHE). Application of a novel EE method to a quasi two-dimensional…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
The locally constant field approximation (LCFA) has to date underpinned the numerical simulation of quantum processes in laser-plasma physics and astrophysics, but its validity has recently been questioned in the parameter regime of current…
We develop an Explicitly Solvable Energy-Conserving (ESEC) algorithm for the Stochastic Differential Equation (SDE) describing the pitch-angle scattering process in magnetized plasmas. The Cayley transform is used to calculate both the…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
Dilaton effective field theory (dEFT) can be employed to analyze lattice data in gauge theories that lie in close proximity of the lower edge of the conformal window. Under special conditions, we show that it can be used as a diagnostic…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…