Related papers: Developing and testing the density of states FFA m…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
We present a multi-state implementation of the recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] in the Serenity program. The new framework extends the original approach such that any number of charge-localized…
We consider a dual representation of an effective three-dimensional Polyakov loop model for the SU(3) theory at nonzero real chemical potential. This representation is free of the sign problem and can be used for numeric Monte-Carlo…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
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 analyze the ground state energy and spin of quantum dots obtained from spin density functional theory (SDFT) calculations. First, we introduce a Strutinsky-type approximation, in which quantum interference is treated as a correction to a…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
We extract an effective Polyakov line action from an underlying SU(3) lattice gauge theory with dynamical fermions via the relative weights method. The center-symmetry breaking terms in the effective theory are fit to a form suggested by…
During the last 40 years, Monte Carlo calculations based upon Importance Sampling have matured into the most widely employed method for determinig first principle results in QCD. Nevertheless, Importance Sampling leads to spectacular…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
We propose a homotopy continuation method called FLUX for approximating complicated probability density functions. It is based on progressive processing for smoothly morphing a given density into the desired one. Distributed ordinary…
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…
The study of QFTs at finite density is hindered by the presence of the so-called sign problem. The action definition of such systems is, in fact, complex-valued making standard importance sampling Monte Carlo methods ineffective. In this…
The $SU(3)$ spin model with chemical potential corresponds to a simplified version of QCD with static quarks in the strong coupling regime. It has been studied previously as a testing ground for new methods aiming to overcome the sign…
The topological susceptibility of the SU(3) pure gauge theory is calculated in the deconfined phase at temperatures up to $10T_c$. At such large temperatures the susceptibility is suppressed, topologically non-trivial configurations are…
We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices computed via Density Functional Theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus…
Quantum field theories (QFTs) at finite densities of matter generically involve complex actions. Standard Monte-Carlo simulations based upon importance sampling, which have been producing quantitative first principle results in particle…
Recently, a novel algorithm for computing the density of states in statistical systems and quantum field theories has been proposed. The same method can be applied to theories at finite density affected by the notorious sign problem,…
Monte Carlo simulations of lattice QCD at non-zero baryon chemical potential $\mu$ suffer from the notorious complex action problem. We consider QCD with static quarks coupled to a large chemical potential. This leaves us with an SU(3)…