Related papers: Effective Static Approximation: A Fast and Reliabl…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…
To calculate static response properties of a many body system, local density approximation (LDA) can be safely applied. But applicability of LDA is limited for the case of dynamical response functions since dynamics of the system needs to…
We introduce the semiclassical limit to electronic systems by taking the limit $\hbar\rightarrow 0$ in the solution of Schr\"odinger equations. We show that this limit is closely related to one type of strong correlation that is…
The effective field theory motivated relativistic mean-field (E-RMF) formalism is employed to study the equation of state (EoS) for the infinite symmetric nuclear matter at finite temperature using the recently developed forces FSUGarnet,…
An effective field theory (EFT) for a nuclear reaction at low energies is studied. The astrophysical $S$-factor of radiative $\alpha$ capture on $^{12}$C at the Gamow-peak energy, $T_G=0.3$ MeV, is a fundamental quantity in…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
The local-constant-field approximation (LCFA) is an essential theoretical tool for investigating strong-field QED phenomena in background electromagnetic fields with complex spacetime structure. In our previous work…
We report an analytical representation of the correlation energy ec(rs, zeta) for a uniform electron gas (UEG), where rs is the Seitz radius or density parameter and zeta is the relative spin polarization. The new functional, called W20, is…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
The effective field theory (EFT) framework is a precise approximation procedure when the inherent assumptions of a large-scale separation between the Standard Model (SM) and new interactions alongside perturbativity are realised.…
We review the uniform electron gas (UEG) at finite temperature and over a broad density range relevant for warm dense matter (WDM) applications. We provide an overview of different simulation techniques, focusing on recent developments in…