相关论文: Estimating Gibbs free energies via isobaric-isothe…
We present generalized-ensemble algorithms for isobaric-isothermal molecular simulations. In addition to the multibaric-multithermal algorithm and replica-exchange method for the isobaric-isothermal ensemble, which have already been…
When an isolated system is brought in contact with a heat bath its final energy is random and follows the Gibbs distribution -- a cornerstone of statistical physics. The system's energy can also be changed by performing non-adiabatic work…
The nonequilibrium thermodynamics feature of a Brownian motor operating between two different heat baths is explored as a function of time $t$. Using the Gibbs entropy and Schnakenberg microscopic stochastic approach, we find exact closed…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
Gibbs' thermodynamic entropy is given by the logarithm of the phase volume, which itself responds to heat transfer to and from thermal reservoirs. We compare the thermodynamic dissipation described by phase-volume loss with heat-transfer…
A statistical treatment of finite unbound systems in the presence of collective motions is presented and applied to a classical Lennard-Jones Hamiltonian, numerically simulated through molecular dynamics. In the ideal gas limit, the flow…
We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
We propose a method for efficient simulations in extended ensembles, useful, e.g., for the study of problems with complex energy landscapes and for free energy calculations. The main difficulty in such simulations is the estimation of the a…
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…
Normalizing flows are a class of machine learning models used to construct a complex distribution through a bijective mapping of a simple base distribution. We demonstrate that normalizing flows are particularly well suited as a Monte Carlo…
Contemporary work implies generative machine learning models are capable of learning the phase behavior in condensed matter systems such as the Ising model. In this Letter, we utilize a score-based modeling procedure called Thermodynamic…
Generative models, particularly normalizing flows, have shown exceptional performance in learning probability distributions across various domains of physics, including statistical mechanics, collider physics, and lattice field theory. In…
We describe a novel algorithm that learns a Hamiltonian from local expectations of its Gibbs state using the free energy variational principle. The algorithm avoids the need to compute the free energy directly, instead using efficient…
Preparing thermal (Gibbs) states is a common task in physics and computer science. Recent algorithms mimic cooling via system-bath coupling, where the cost is determined by mixing time, akin to classical Metropolis-like algorithms. However,…
Estimating thermal expectation values of observables is a fundamental task in quantum physics, quantum chemistry, and materials science. While recent quantum algorithms have enabled efficient quantum preparation of thermal states,…
We propose a new generalized-ensemble algorithm, which we refer to as the multibaric-multithermal Monte Carlo method. The multibaric-multithermal Monte Carlo simulations perform random walks widely both in volume space and in potential…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
Considerable research has led to ergodic isothermal dynamics which can replicate Gibbs' canonical distribution for simple ( small ) dynamical problems. Adding one or two thermostat forces to the Hamiltonian motion equations can give an…
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the volume and the bulk modulus in equilibrium at finite…