Related papers: Automated free energy calculation from atomistic s…
We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated using Bayes identity and information from all the sampled…
In this paper, we review the physical concepts of the nonequilibrium techniques for the calculation of free energies applied to magnetic systems using Monte Carlo simulations of different nonequilibrium processes. The methodology allows the…
The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C. D. Snow, M. R. Shirts, E. J. Sorin, and V. S. Pande, J.…
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…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
The Helmholtz free-energy W is calculated as a function of separation distance for two molecules in a fluid, A and B, whose mutual interaction is described by a spherically symmetric potential. For the equilibrium A + B = AB occurring in a…
We obtain an exact formula for the equilibrium free energy of a charged quantum particle moving in a harmonic potential in the presence of a uniform external magnetic field and linearly coupled to a heat bath of independent quantum harmonic…
The specific heat and the compressibility for the integrable t-J model are calculated showing Luttinger liquid behavior for low temperatures. A Trotter-Suzuki mapping and the quantum transfer matrix approach are utilized. Using an algebraic…
Massless scalar electrodynamics is studied at high temperature and zero chemical potential. I derive the free energy to order $\lambda^2$, $\lambda e^2$ and $e^4$ by effective field theory methods. The first step consists of the…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
The XXX Heisenberg model is studied at finite temperature. The free energy is derived without recourse to Thermal Bethe Ansatz method and Quantum Transfer Matrix method. The result perfectly agrees with the free energy derived by Thermal…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
The free energy of barium titanate is computed around the Curie temperature as a function of polarization from the first-principles derived effective hamiltonian of Zhong, Vanderbilt and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], through…
A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an excess step stress that is the step analogy of surface stress.…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
Effective-field-theory methods are used to study the high T limit of QCD. These methods unravel the contributions to the free energy of QCD at high temperature from the scales T, gT, and g^2 T. The free energy is explicitly computed to…
We calculate the entropy and the temperature dependent part of the free energy for a free standing plane plasma sheet and for the a free standing plane slab of finite thickness with dispersion described by the plasma model. In case the…
Free energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces their accuracy and reproducibility. In this work, we highlight…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…