Related papers: Effective Static Approximation: A Fast and Reliabl…

We show that effective field theory techniques can be efficiently used to compute power corrections to the hard thermal loops (HTL) in a high temperature T expansion. To this aim, we use the recently proposed on-shell effective field theory…

As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…

Effective Field Theory (EFT) is an efficient method for parametrizing unknown high energy physics effects on low energy data. When applied to time-dependent backgrounds, EFT must be supplemented with initial conditions. In these…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

We compare analytical computations with numerical simulations for dark-matter clustering, in general relativity and in the normal branch of DGP gravity (nDGP). Our analytical frameword is the Effective Field Theory of Large-Scale Structure…

The electron-positive fermion gas in three dimensions and $T=0$ is modeled as two independent fermion gases interacting via the coulomb interaction. The main advantage of the simple model is that all existing results from the electron gas…

Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…

To the single folding potentials (SFPs) for the nucleon-nucleus ($N$-$A$) elastic scatterings, local approximations (LAs) have customarily been applied. The LA discussed by Brieva and Rook has been well-known, which only needs the density…

The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…

The electrocaloric (EC) effect is the reversible change in temperature and/or entropy of a material when it is subjected to an adiabatic electric field change. Our tight-binding calculations linked to Fermi statistics, show that the EC…

Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…

PET requires accurate, precise, and efficient scatter correction techniques. Conventional scatter estimation typically relies on tail-fitted single-scatter simulation (SSS) strategy. However, the accuracy of tail-fitted SSS is limited, for…

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…