Related papers: Calculating particle pair potentials from fluid-st…
Integral equation theories (IETs) based on the Ornstein-Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no…
A previously proposed [X. Shan and H. Chen, Phys. Rev. E {\bf 47}, 1815, (1993)] lattice Boltzmann model for simulating fluids with multiple components and interparticle forces is described in detail. Macroscopic equations governing the…
The inverse Henderson problem refers to the determination of the pair potential which specifies the interactions in an ensemble of classical particles in continuous space, given the density and the equilibrium pair correlation function of…
In this work we study systems consisting of a group of moving particles. In such systems, often some important parameters are unknown and have to be estimated from observed data. Such parameter estimation problems can often be solved via a…
We solve the site-site Ornstein-Zernike equation using the Percus-Yevick closure for binary hard-sphere mixture. We calculate an excess chemical potential for the mixture's diameter ratios of 0.3, 0.5, 0.6 and 0.9, and at packing fraction…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
We present a new analysis framework called "Correlation Analysis Tool using the Schr\"odinger equation" (CATS) which computes the two-particle femtoscopy correlation function $C(k)$, with $k$ being the relative momentum for the particle…
A variational formulation is introduced for the Oseen equations written in terms of vor\-ti\-city and Bernoulli pressure. The velocity is fully decoupled using the momentum balance equation, and it is later recovered by a post-process. A…
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high…
Although several impurity solvers in the dynamical mean field theory (DMFT) have been proposed, especially in multi-band systems, there are practical difficulties arising from a trade-off between numerical costs and reliability. In this…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
Equilibrium physical properties of the solid and liquid phases of parahydrogen, computed by first principle computer simulations, are compared for different choices of pairwise, spherically symmetric intermolecular potentials. The most…
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have…
Optimal transport (OT) provides powerful tools for comparing probability measures in various types. The Wasserstein distance which arises naturally from the idea of OT is widely used in many machine learning applications. Unfortunately,…
A general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approximation and is based on the thermodynamic integration with respect to the mass of the isotopes and on the path-integral…
We propose a new method for smoothly interpolating probability measures using the geometry of optimal transport. To that end, we reduce this problem to the classical Euclidean setting, allowing us to directly leverage the extensive toolbox…
The interaction between two particles with shape or interaction anisotropy can be modeled using a pairwise potential energy function that depends on their relative position and orientation; however, this function is often challenging to…
This manuscript presents a method to convert position correlation of photon-pairs into polarization entanglement. This is achieved by individually manipulating the polarization state of photons generated in different parts of a non-linear…
Line optical tweezer and colloidal-probe atomic force microscopy can measure force curves between two large colloidal particles of chemically the same surfaces in a suspension of small colloidal particles. Recently, the authors proposed a…
We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by…