Related papers: Boltzmann-Gibbs Random Fields with Mesh-free Preci…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
The efficient simulation of Gaussian random fields with flexible correlation structures is fundamental in spatial statistics, machine learning, and uncertainty quantification. In this work, we revisit the \emph{spectral turning-bands} (STB)…
We construct valence-space Hamiltonians for use in shell-model calculations, where the residual two-body interaction is based on symmetry principles and the low-momentum expansion from chiral effective field theory. In addition to the usual…
A type of discrete Boltzmann model for simulating shallow water flows is derived by using the Hermite expansion approach. Through analytical analysis, we study the impact of truncating distribution function and discretizing particle…
Free energies as a function of a selected set of collective variables are commonly computed in molecular simulation and of significant value in understanding and engineering molecular behavior. These free energy surfaces are most commonly…
We find the free-energy in the thermodynamic limit of a one dimensional XY model associated to a system of N qubits. The coupling among the sigma_i^z is a long range two bodies random interaction. The randomness in the couplings is the…
Viscoelasticity and rate-dependent adhesion of soft matter lead to difficulties in modeling the 'relatively simple' problem of a rigid sphere in contact with a viscoelastic half-space. For this reason, approximations in describing surface…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
An exact mapping is established between the $c\geq25$ Liouville field theory (LFT) and the Gibbs measure statistics of a thermal particle in a 2D Gaussian Free Field plus a logarithmic confining potential. The probability distribution of…
The spatial structure of fluctuations in spatially inhomogeneous processes can be modeled in terms of Gibbs random fields. A local low energy estimator (LLEE) is proposed for the interpolation (prediction) of such processes at points where…
A review of computations of free energy for Gibbs states on stationary but not static gravitational and gauge backgrounds is given. On these backgrounds wave equations for free fields are reduced to eigen-value problems which depend…
Biological cells can exchange messages through soluble molecules or membrane-bound receptors. In particular in the latter case, the interaction is usually located in specific regions of the interacting cells and may depend on or induce…
We study fluctuation fields of orthogonal polynomials in the context of particle systems with duality. We thereby obtain a systematic orthogonal decomposition of the fluctuation fields of local functions, where the order of every term can…
Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…
We propose a scheme for investigating the quantum dynamics of interacting electron models by means of time-dependent variational principle and spin coherent states of space lattice operators. We apply such a scheme to the one-dimensional…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
Boltzmann-Gibbs statistical mechanics applies satisfactorily to a plethora of systems. It fails however for complex systems generically involving strong space-time entanglement. Its generalization based on nonadditive $q$-entropies…
In this article, we develop fully Bayesian, copula-based, spatial-statistical models for large, noisy, incomplete, and non-Gaussian spatial data. Our approach includes novel constructions of copulas that accommodate a spatial-random-effects…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…