Related papers: Sampling the density of states
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
Emerging sampling algorithms based on normalizing flows have the potential to solve ergodicity problems in lattice calculations. Furthermore, it has been noted that flows can be used to compute thermodynamic quantities which are difficult…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
The pseudopotential and free energy models are two popular extensions of the lattice Boltzmann method for multiphase flows. Until now, they have been developed apart from each other in the literature. However, important questions about…
In this doctoral thesis we have studied the quantum properties of several models which have been classified as statical and dynamical systems. The first part has been devoted to investigate the properties of the statical models including…
We compute the entropy density of the confined phase of QCD without quarks on the lattice to very high accuracy. The results are compared to the entropy density of free glueballs, where we include all the known glueball states below the…
State estimation is required whenever we deal with high-dimensional dynamical systems, as the complete measurement is often unavailable. It is key to gaining insight, performing control or optimizing design tasks. Most deep learning-based…
Power moments, modified moments, and optimized moments are powerful tools for solving microscopic models of macroscopic systems; however the expansion of the density of states as a continued fraction does not converge to the macroscopic…
It is shown that finite size effects in the free energy of a rough interface of the 3D Ising and three--state Potts models are well described by the capillary wave model at {\em two--loop} order. The agreement between theoretical…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
We present and discuss a wide-range hydrogen equation of state model based on a consistent set of ab initio simulations including quantum protons and electrons. Both the process of constructing this model and its predictions are discussed…
A new diffuse interface model for a two-phase flow of two incompressible fluids with different densities is introduced using methods from rational continuum mechanics. The model fulfills local and global dissipation inequalities and is…
The existence of large-data weak solutions to a steady compressible Navier-Stokes-Fourier system for chemically reacting fluid mixtures is proved. General free energies are considered satisfying some structural assumptions, with a pressure…
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,…
We developed a deep generative model-based variational free energy approach to the equations of state of dense hydrogen. We employ a normalizing flow network to model the proton Boltzmann distribution and a fermionic neural network to model…
We present a recursive method to calculate a large q expansion of the 2d q-states Potts model free energies based on the Fortuin-Kasteleyn representation of the model. With this procedure, we compute directly the ordered phase partition…
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions based on…
We present the non-perturbative computation of the entropy density in QCD for temperatures ranging from 3 GeV up to the electro-weak scale, using $N_f=3$ flavours of massless O$(a)$-improved Wilson fermions. We adopt a new strategy designed…