Related papers: Chemical Potential Calculations In Dense Liquids U…

Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable…

It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

Liquid state entropy formulas based on configurational probability distributions are examined for Lennard-Jones fluids across a range temperatures and densities. These formulas are based on expansions of the entropy in series of $n$-body…

Imaginary baryon number chemical potential simulations are a popular workaround for the (in)famous sign problem plaguing finite density QCD studies on the lattice. One is necessarily left with the problem of analytically continuing results…

In this paper, we are interested in the acceleration of numerical simulations. We focus on a hypersonic planetary reentry problem whose simulation involves coupling fluid dynamics and chemical reactions. Simulating chemical reactions takes…

Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…

Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…

After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitatively attributed to a mixture of ordered and…

The effective potential formalism is applied to glass forming liquids, choosing a coupling potential such that the "order parameter", conjugated to the coupling strength, is the mean square displacement of the particles from their position…

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…

We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulation results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a broad range of densities and temperatures. This is achieved by…

We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…

Theoretical aspects of polymers in mixed solvents are considered using the Edwards Hamiltonian formalism. Thermodynamic and structural properties are investigated and some predictions are made when the mixed solvent approaches criticality.…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…

Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…

We propose a new method for simulating QCD at finite density, where interesting phases such as the color superconductivity phase is conjectured to appear. The method is based on a general factorization property of distribution functions of…

We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a material. The scheme is based on the calculation…

We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…