Related papers: Free energy calculation of crystalline solids usin…
Efficient sampling of unnormalized probability densities such as the Boltzmann distribution of molecular systems is a longstanding challenge. Next to conventional approaches like molecular dynamics or Markov chain Monte Carlo, variational…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
The equilibrium properties of particles adsorption is investigated theoretically. The model relies on a free energy formulation which allows to generalize the Maxwell-Boltzmann description to solutions for which the bulk volume fraction of…
Classical-like formulas are given in order to evaluate thermal averages of observables belonging to a quantum nonlinear system with dissipation described by the Caldeira-Leggett model [Phys. Rev. Lett. 46, 211 (1981); Ann. Phys. (N.Y.) 149,…
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a generative model, capable of exact likelihood computation, with…
We report a study of the homogeneous isotropic Boltzmann equation for an open system. We seek for nonequilibrium steady solutions in presence of forcing and dissipation. Using the language of weak turbulence theory, we analyze the…
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 systematic derivation of a model based on the central moment lattice Boltzmann equation that rigorously maintains Galilean invariance of forces to simulate inertial frame independent flow fields. In this regard, the central…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce Thermodynamic Interpolation (TI),…
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…
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…
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…
The constant temperature derivation, which is a model-free derivation of the Boltzmann factor, is generalized in order to develop a new simple model-free derivation of a power-law Tsallis factor based on an environment with constant heat…
This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…
We present a systematic study of the energy of vanishing flow by considering symmetric colliding nuclei (between $^{12}$C and $^{238}$U) at normalized impact parameters using variety of equations of state (with and without momentum…
In this work, a phase-field model is developed for the dendritic growth with gas bubbles in the solidification of binary alloys. In this model, a total free energy for the complex gas-liquid-dendrite system is proposed through considering…
The paper by No\'e et al. [F. No\'e, S. Olsson, J. K\"ohler and H. Wu, Science, 365:6457 (2019)] introduced the concept of Boltzmann Generators (BGs), a deep generative model that can produce unbiased independent samples of many-body…
Operator method and cumulant expansion are used for nonperturbative calculation of the partition function and the free energy in quantum statistics. It is shown for Boltzmann diatomic molecular gas with some model intermolecular potentials…