相关论文: Developing and testing the density of states FFA m…

Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of orbital nodality. Motivated by…

In this work we develop an implementation of the Wang--Landau algorithm [Phys. Rev. Lett. \textbf{86}, 2050-2053 (2001)]. This algorithm allows us to find the density of states (DOS), a function that, for a given system, describes the…

We calculate the density of states (DOS) in a diffusive superconducting/ferromagnetic bilayer with a spin-active interface. We use a self-consistent numerical treatment to make a systematic study of the effects of the Spin-Dependence of…

Conceptualization, theory, method developments and implementations are always of great importance and an interesting task to explore a new dimension in science and technology, which is highly solicited for various functional-driven…

We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…

Series expansions in the chemical potential mu are studied for an effective theory of QCD which has a flux representation where the complex action is overcome. In particular we consider fugacity series, Taylor expansion and a modified…

Among the various numerical techniques to study the physics of strongly correlated quantum many-body systems, the self-energy functional approach (SFA) has become increasingly important. In its previous form, however, SFA is not applicable…

The results of calculations of the spatially-resolved density of states (DoS) in an S(F/N) bilayer are presented (S is a superconductor, F is a metallic ferromagnet, N is a normal metal) within quasiclassical theory in the dirty limit.…

We argue the sign problem of the fermion determinant at finite density. It is unavoidable not only in Monte-Carlo simulations on the lattice but in the mean-field approximation as well. A simple model deriving from Quantum Chromodynamics…

The density functional theory (DFT)+$U$ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response calculations are widely used to determine the requisite…

Harnessing the predictive capability of Markov process models requires propagating probability density functions (beliefs) through the model. For many existing models however, belief propagation is analytically infeasible, requiring…

We present a novel algorithm to compute the density of states, which is proven to converge to the correct result. The algorithm is very general and can be applied to a wide range of models, in the frameworks of Statistical Mechanics and…

FFT-based solvers are increasingly used by many researcher groups interested in modelling the mechanical behavior associated to a heterogeneous microstructure. A development is reported here that concerns the viscoelastic behavior of…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

We use first-order perturbation theory near the fermionic limit of the delta-function Bose gas in one dimension (i.e., a system of weakly interacting fermions) to study three situations of physical interest. The calculation is done using a…

We study the power spectrum of dark matter density fluctuations in the framework of the Effective Field Theory of Large Scale Structures (EFTofLSS) up to three loop orders. In principle, several counter-terms may be needed to handle the…

In a recent paper, we developed and applied a dilaton-based effective field theory (EFT) to the analysis of lattice-simulation data for a class of confining gauge theories with near-conformal infrared behavior. It was employed there at the…

Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…

A previously derived three-dimensional effective lattice theory describing the thermodynamics of QCD with heavy quarks in the cold and dense region is extended through order $\sim u^5\kappa^8$ in the combined character and hopping expansion…

Leveraging cutting-edge numerical methodologies, we study the ground state of the two-dimensional spin-polarized Fermi gas in an optical lattice. We focus on systems at high density and small spin polarization, corresponding to the…