相关论文: Estimating Solvation Free Energies with Boltzmann …

An alternative representation of an exact statistical field theory for simple fluids, based on the method of collective variables, is presented. The results obtained are examined from the point of another version of theory that was…

We use the framework of sample space reducing processes (SSR) as an alternative to Boltzmann equation based approaches, to derive the energy and velocity distribution functions of an inelastic gas in a box as an example for a dissipative,…

New diffuse interface and sharp interface models for soluble and insoluble surfactants fulfilling energy inequalities are introduced. We discuss their relation with the help of asymptotic analysis and present an existence result for a…

We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…

We develop a method to estimate space-time flow statistics from a limited set of known data. While previous work has focused on modeling spatial or temporal statistics independently, space-time statistics carry fundamental information about…

In the given paper we describe methods finding analytical gradients (derivatives) of solvation energy over atomic coordinates. It is made both for not polar energy and for the polar energy found by methods PCM, COSMO and SGB. These…

Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples of a physical system's equilibrium density. The equilibrium distribution is…

Normalizing flows are a powerful class of generative models demonstrating strong performance in several speech and vision problems. In contrast to other generative models, normalizing flows are latent variable models with tractable…

The claim that Monte Carlo is the most accurate method is a case of misattributed credit. This claim is based on experience with advanced systems MCNPX, Geant4 and EGS. These systems achieve remarkable performance because they use most…

We present the first proof of principle that normalizing flows can accurately learn the Boltzmann distribution of the fermionic Hubbard model - a key framework for describing the electronic structure of graphene and related materials.…

Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [Chem. Sci., 2019, 10, 2130], we introduced the framework to…

The objective of this paper is to improve the accuracy and robustness of optimal power flow (OPF) formulations for distribution systems modeled down to the low-voltage point of connection of individual buildings. An approach for addressing…

Computing equilibrium states in condensed-matter many-body systems, such as solvated proteins, is a long-standing challenge. Lacking methods for generating statistically independent equilibrium samples in "one shot", vast computational…

Solvation free energies are efficiently predicted by molecular density functionnal theory (MDFT) if one corrects the overpressure introduced by the usual homogeneous reference fluid approximation. Sergiievskyi et al. [Sergiievskyi et al.,…

We consider the dependence of collective flow on the nuclear surface thickness in a Boltzmann--Uehling--Uhlenbeck transport model of heavy ion collisions. Well defined surfaces are introduced by giving test particles a Gaussian density…

Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…

A recently proposed renormalization group technique, based on the hierarchical structures present in theories with fluctuating geometry, is implemented in the model of branched polymers. The renormalization group equations can be solved…

The Riemann problem is one of the basic building blocks for numerical methods in computational fluid mechanics. Nonetheless, there are still open questions and gaps in theory and modelling for situations with complex thermodynamic behavior.…

In this paper we study a class of solutions of the Boltzmann equation which have the form $f\left( x,v,t\right) =g\left( v-L\left( t\right) x,t\right) $ where $L\left( t\right) =A\left( I+tA\right) ^{-1}$ with the matrix $A$ describing a…