Related papers: Grand-Canonical Quantized Liquid Density-Functiona…
When a fluid is confined to a nanopore, its thermodynamic properties differ from the properties of a bulk fluid, so measuring such properties of the confined fluid can provide information about the pore sizes. Here we report a simple…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Most realistic, off-lattice surface simulations are done canonically--- conserving particles. For some applications, however, such as studying the thermal behavior of rare gas solid surfaces, these constitute bad working conditions. Surface…
New approach to computation of canonical partition functions in $N_f=2$ lattice QCD is presented. We compare results obtained by new method with results obtained by known method of hopping parameter expansion. We observe agreement between…
Quantum Chromodynamics (QCD) at finite density is most often formulated on the lattice as a grand canonical ensemble. Since lattice QCD has a complex action problem at finite baryo-chemical potential ($\mu_B$), its results at finite density…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
We show that classical density functional theory can be based on the constrained search method [M. Levy, Proc. Natl. Acad. Sci. 76, 6062 (1979)]. From the Gibbs inequality one first derives a variational principle for the grand potential as…
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…
The capillary condensation for fluids into spherical nano-cavities is analyzed within the frame of two theoretical approaches. One description is based on a widely used simplified version of the droplet model formulated for studying atomic…
We study how the grand-canonical density matrix arises in macroscopic quantum systems. ``Canonical typicality'' is the known statement that for a typical wave function $\Psi$ from a micro-canonical energy shell of a quantum system $S$…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
We discuss the nature of the phase transition for lattice QCD at finite temperature and density. We propose a method to calculate the canonical partition function by fixing the total quark number introducing approximations allowed in the…
We propose and test a new approach to computation of canonical partition functions in lattice QCD at finite density. We suggest a few steps procedure. We first compute numerically the quark number density for imaginary chemical potential…
The thermodynamics for a system with given temperature, density, and volume is described by the Canonical ensemble. The thermodynamics for a corresponding system with the same temperature, volume, and average density is described by the…
In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate various frameworks to estimate its required essential…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…