相关论文: Grand-Canonical Quantized Liquid Density-Functiona…

Generalised Nambu-Jona-Lasinio model for QCD is considered at finite temperatures in the framework of a real-time formalism. The proposed approach allows one to study various properties of the model at T>0, such as chiral symmetry breaking…

We review the overlap pathology of the Glasgow reweighting method for finite density QCD, and discuss the sampling bias that effects the determination of the ensemble-averaged fugacity polynomial expansion coefficients that form the Grand…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

The calculation of the density matrix for fermions and bosons in the Grand Canonical Ensemble allows an efficient way for the inclusion of fermionic and bosonic statistics at all temperatures. It is shown that in a Path Integral Formulation…

Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…

Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…

The canonical NLT partition function of a quasi-one dimensional (q1D) one-file system of equal hard disks [J. Chem Phys. 153, 144111 (2020)] provides an analytical description of the thermodynamics and ordering in this system (a pore) as a…

Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture application. These simulations are based on the use of force…

The swift progression of machine learning (ML) has not gone unnoticed in the realm of statistical mechanics. ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable discovery of…

The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…

A theory is developed for magnetically confined Fermi gas at low temperature based on the density functional theory. The theory is illustrated by numerical calculation of density distributions of Fermi atoms $^{40}$K with parameters…

In this paper, we present a large-deviation theory developed for functionals of canonical Gibbs processes, i.e., Gibbs processes with respect to the binomial point process. We study the regime of a fixed intensity in a sequence of…

An extension of the well established Reverse Monte Carlo (RMC) method for modeling systems under close confinement has been developed. The method overcomes limitations induced by close confinement in systems such as fluids adsorbed in…

We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…

We briefly review an effective theory of QCD at high baryon density, describing the relevant modes near the Fermi surface. The high density effective theory has properties of reparametrization invariance and gauge invariance, maintained in…

A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…

In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…

The grand potential for open systems describes thermodynamics of fluid flows at low Mach numbers. A new system of reduced equations for the grand potential and the fluid momentum is derived from the compressible Navier-Stokes equations. The…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…