相关论文: Primitive model electrolytes. A comparison of the …

In their 2016 article `Meetings with Lambert $\mathcal{W}$ and Other Special Functions in Optimization and Analysis', Borwein and Lindstrom considered the minimization of an entropy functional utilizing the weighted average of the negative…

Debye-Huckel (DH) theory is extended to treat two-component size- and charge-asymmetric primitive models, focussing primarily on the 1:1 additive hard-sphere electrolyte with, say, negative ion diameters, a--, larger than the positive ion…

The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…

The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1…

We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…

Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10 reactions, a solid catalyst is used. Here hydrogen…

An analysis of the different approaches used within the van Hove BCS model for the high temperature superconductors has been done. How far the employment of an asymptotic expression for the density of states underestimates the thermodynamic…

We compared the results of the Madden-Glandt (MG) integral equation approximation for partly-quenched systems with the commonly accepted formalism of Given and Stell (GS). The system studied was a +1:-1 restricted primitive model (RPM)…

We revisit the role of the local solvent structure on the activity coefficient of electrolytes with a general non-local dielectric function approach. We treat the concentrated electrolyte as a dielectric medium and suggest an interpolated…

We describe a method to evaluate electronic forces by Path Integral Monte Carlo (PIMC). Electronic correlations, as well as thermal effects, are included naturally in this method. For fermions, a restricted approach is used to avoid the…

In previous work we developed a new statistical method for calculating the individual activities of ions including the association of ions. Here we study multi-particle electrostatic interactions connected within higher cluster integrals…

The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both…

We propose a theoretical Hugoniot obtained by combining results for the equation of state (EOS) from the Direct Path Integral Monte Carlo technique (DPIMC) and those from Reaction Ensemble Monte Carlo (REMC) simulations. The main idea of…

We have studied the superfluid density $\rho_{s}$ on various size-lattices in the geometry $L \times L \times H$ by numerical simulation of the $x-y$ model using the Cluster Monte Carlo method. Applying the Kosterlitz-Thouless-Nelson…

We use our newly constructed quantum Gibbs ensemble Monte Carlo algorithm to perform computer experiments for the two phase coexistence of a hydrogen-helium mixture. Our results are in quantitative agreement with the experimental results of…

The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution…

Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…

Monte Carlo simulations have been performed to determine the excess energy and the equation of state of fcc solids with Sutherland potentials for wide ranges of temperatures, densities and effective potential ranges. The same quantities…

We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the…

We reproduce the Debye process in the dielectric response of liquid 1-propanol by all-atom molecular dynamics simulations between 340 K and 200 K. The analysis of dipolar correlations reveals that the $\alpha$ relaxation originates from…