Related papers: Free energy calculation of crystalline solids usin…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such…
Restricted Boltzmann machines (RBMs) constitute one of the main models for machine statistical inference and they are widely employed in Artificial Intelligence as powerful tools for (deep) learning. However, in contrast with countless…
This notebook tutorial demonstrates a method for sampling Boltzmann distributions of lattice field theories using a class of machine learning models known as normalizing flows. The ideas and approaches proposed in arXiv:1904.12072,…
Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies…
This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with…
It is shown that the Shan-Chen (SC) model for non-ideal lattice fluids can be made compliant with a pseudo free-energy principle by simple addition of a gradient force, whose expression is uniquely specified in terms of the fluid density.…
Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…
The collisionless Boltzmann equation, also called free-streaming, is a convenient approximation. It is rather simple to implement numerically, and and it is effective at reducing the irregularities of rough initial conditions. It can be…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
To investigate the phenomenon of Bose-Einstein condensation in perfect crystals a hierarchy of equations for reduced density matrices that describes a thermodynamically equilibrium quantum system is employed, the hierarchy being obtained…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
In the study of thermodynamics for nanoscale quantum systems, a family of quantities known as generalized free energies have been derived as necessary and sufficient conditions that govern state transitions. These free energies become…
This work explores the capability of simulating complex fluid flows by directly solving the Boltzmann equation. Due to the high-dimensionality of the governing equation, the substantial computational cost of solving the Boltzmann equation…
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic…
After a short elementary introduction to the exact renormalization group for the effective action, I discuss a particular truncation of the hierarchy of flow equations that allows for the determination of the full momentum of the $n$-point…
We discuss the energy distribution of free-electron Fermi-gas, a problem with a textbook solution of Gaussian energy fluctuations in the limit of a large system. We find that for a small system, characterized solely by its heat capacity…
Free energy functionals of Ginzburg-Landau type lie at the heart of a broad class of continuum dynamical models, such as the Cahn-Hilliard and Swift-Hohenberg equations. Despite the wide use of such models, the assumptions embodied in the…
Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…