Related papers: Grand-Canonical Quantized Liquid Density-Functiona…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply…
These notes, intended to be self contained and tutorial, present a direct, macroscopic approach to quantizing light inside a linear-response dielectric material when both spectral dispersion and spatial nonuniformity are present, but the…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
In this work, we provide a detailed theoretical analysis, supported by numerical tests, of the reliability of the adaptive resolution simulation (AdResS) technique in sampling the Grand Canonical ensemble. We demonstrate that the correct…
We carry out a finite density calculation based on a canonical approach which is designed to address the overlap problem. Two degenerate flavor simulations are performed using Wilson gauge action and Wilson fermions on $4^4$ lattices, at…
The Gordian knot of density-functional theories for classical molecular liquids remains finding an accurate free-energy functional in terms of the densities of the atomic sites of the molecules. Following Kohn and Sham, we show how to solve…
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of…
The diffusion model has emerged as a powerful tool for generating atomic structures for materials science. This work calls attention to the deficiency of current particle-based diffusion models, which represent atoms as a point cloud, in…
We consider quantum nonlinear systems with dissipation described within the Caldeira-Leggett model, i.e., by a nonlocal action in the path integral for the density matrix. Approximate classical-like formulas are derived in order to evaluate…
Monte Carlo simulations of systems with a complex action are known to be extremely difficult. A new approach to this problem based on a factorization property of distribution functions of observables has been proposed recently. The method…
The canonical partition function approach was designed to avoid the overlap problem that affects the lattice simulations of nuclear matter at high density. The method employs the projections of the quark determinant on a fix quark number…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
We propose an in-silico experiment to introduce classical density functional theory (cDFT). Den- sity functional theories, whether quantum or classical, rely on abstract concepts that are non- intuitive. However, they are at the heart of…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
We propose a method to find the QCD critical point at finite density calculating the canonical partition function ${\cal Z}_{\rm C} (T,N)$ by Monte-Carlo simulations of lattice QCD, and analyze data obtained by a simulation with two-flavor…
We generalize derivation of partition functions of the grand canonical ensemble for the multicomponent van der Waals gas of interacting particles by hardcore potentials to the case of the attractive large-distance mean field. The formulas…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…