相关论文: Exact bulk correlation functions in one-dimensiona…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
A method to obtain (approximate) analytical expressions for the radial distribution functions in a multicomponent mixture of additive hard spheres that was recently introduced is used to obtain the direct correlation functions and bridge…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Recently, a method was developed for implementing arbitrary short-range nucleon-nucleon correlations in Monte Carlo sampled nuclei (as well as deformations of the 1-body nuclear density). We use this method to implement realistic 2-body…
In a fixed-node diffusion Monte Carlo calculation of the total energy of jellium slabs, Acioli and Ceperley [Phys. Rev. B {\bf 54}, 17199 (1996)] reported jellium surface energies that at low electron densities were significantly higher…
A flaw in the comparison between two different theoretical equations of state for a binary mixture of additive hard disks and Monte Carlo results, as recently reported in C. Barrio and J. R. Solana, Phys. Rev. E 63, 011201 (2001), is…
We present the extension of Rosenfeld's fundamental measure theory to lattice models by constructing a density functional for d-dimensional mixtures of parallel hard hypercubes on a simple hypercubic lattice. The one-dimensional case is…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
Uncertainties in a structure is inevitable, which generally lead to variation in dynamic response predictions. For a complex structure, brute force Monte Carlo simulation for response variation analysis is infeasible since one single run…
We compute mass density correlations of a one-dimensional gas of hard rods at both microscopic and macroscopic scales. We provide exact analytical calculations of the microscopic correlation. For the correlation at macroscopic scale,, we…
Optimal weighted Sobolev-Lorentz embeddings with homogeneous weights in open convex cones are established, with the exact value of the optimal constant. These embeddings are non-compact, and this paper investigates the structure of their…
We study a fluid of two-dimensional parallel hard squares in bulk and under confinement in channels, with the aim of evaluating the performance of Fundamental-Measure Theory (FMT). To this purpose, we first analyse the phase behaviour of…
We show that the formal procedure of integrating out the degrees of freedom of the small spheres in a binary hard-sphere mixture works equally well for non-additive as it does for additive mixtures. For highly asymmetric mixtures (small…
We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
A hard sphere fluid confined by hard, structureless, and parallel walls is investigated using a certain version of weighted density functional theory. The density profile, the excess coverage, the finite size contribution to the free…
The paper treats density measures as typical examples of finitely additive measures in $\mathbb{R}^n$. We study their structure and derive basic properties. In addition, estimates for related integrals are provided. The results are applied…