Related papers: Bounding free energy difference with flow matching
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
We study the Gibbs equilibrium of a classical 2D Coulomb gas in the determinantal case = 2. The external potential is the sum of a quadratic term and the potential generated by individual charges pinned in several extended groups. This…
Free energy perturbation (FEP) was proposed by Zwanzig more than six decades ago as a method to estimate free energy differences, and has since inspired a huge body of related methods that use it as an integral building block. Being an…
In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
We develop an efficient sampling and free energy calculation technique within the adaptive biasing potential (ABP) framework. By mollifying the density of states we obtain an approximate free energy and an adaptive bias potential that is…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
We present a novel Path Integral Monte Carlo scheme to solve the Fr\"ohlich polaron model. At intermediate and strong electron-phonon coupling, the polaron self-trapping is properly taken into account at the level of an effective action…
We analyze a volumetric formulation of lattice Boltzmann for compressible thermal fluid flows. The velocity set is chosen with the desired accuracy, based on the Gauss-Hermite quadrature procedure, and tested against controlled problems in…
Thermodynamics of the XXX Heisenberg model is studied. The trace of the Boltzmann weight with respect to the Hilbert space is taken in the thermodynamic limit with the number of up-spins being fixed. The expression of the trace gives an…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
We study large $n$ expansions for the partition function of a Coulomb gas $$Z_n=\frac 1 {\pi^n}\int_{\mathbb{C}^n}\prod_{1\le i<j\le n}|z_i-z_j|^2\prod_{i=1}^n e^{-nQ(z_i)}\, d^2 z_i,$$ where $Q$ is a radially symmetric confining potential…
We present a machine-learning approach, based on normalizing flows, for modelling atomic solids. Our model transforms an analytically tractable base distribution into the target solid without requiring ground-truth samples for training. We…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…
Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we develop the $\mu_1 \mu_2 VT-S$ method, based on the…
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
We discuss new approaches to compute numerically the Casimir interaction energy for waveguides of arbitrary section, based on the boundary methods traditionally used to compute eigenvalues of the 2D Helmholtz equation. These methods are…