相关论文: Primitive model electrolytes. A comparison of the …

Hamiltonian Monte Carlo (HMC) is a widely deployed method to sample from high-dimensional distributions in Statistics and Machine learning. HMC is known to run very efficiently in practice and its popular second-order "leapfrog"…

A numerical method to implement a linearized Coulomb collision operator in the two-weight $\delta f$ Monte Carlo method for multi-ion-species neoclassical transport simulation is developed. The conservation properties and the adjointness…

A different view of Henri-Michaelis-Menten (HMM) enzyme kinetics is presented. In the first part of the paper, a simplified but useful description that stresses the cyclic nature of the catalytic process is introduced. The time-dependence…

Quantitative long-time entropic convergence and short-time regularization are established for an idealized Hamiltonian Monte Carlo chain which alternatively follows an Hamiltonian dynamics for a fixed time and then partially or totally…

Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…

Monte Carlo (MC) dropout is one of the state-of-the-art approaches for uncertainty estimation in neural networks (NNs). It has been interpreted as approximately performing Bayesian inference. Based on previous work on the approximation of…

We discuss Hamiltonian Monte Carlo (HMC) and event-chain Monte Carlo (ECMC) for the one-dimensional chain of particles with harmonic interactions and benchmark them against local reversible Metropolis algorithms. While HMC achieves…

We show that if one uses the invariant form of the Boltzmann-Shannon continuous entropy, it is possible to obtain the generalized Pareto-Tsallis density function, using an appropriate "prior" measure m_{q}(x) and a "Boltzman constraint"…

Hamiltonian Monte Carlo (HMC) samples efficiently from high-dimensional posterior distributions with proposed parameter draws obtained by iterating on a discretized version of the Hamiltonian dynamics. The iterations make HMC…

Theoretical predictions in high energy physics are routinely provided in the form of Monte Carlo generators. Comparisons of predictions from different programs and/or different initialization set-ups are often necessary. MC-TESTER can be…

We use the Maximum Entropy Method (MaxEnt) to estimate the dynamic structure factor of superfluid He-4 at T=1 K, by inverting imaginary-time density correlation functions computed by a Quantum Monte Carlo (QMC) simulation. Our procedure…

A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…

Energy-based models (EBMs) are a simple yet powerful framework for generative modeling. They are based on a trainable energy function which defines an associated Gibbs measure, and they can be trained and sampled from via well-established…

We report benchmark calculations of the energy per particle of pure neutron matter as a function of the baryon density using three independent many-body methods: Brueckner-Bethe-Goldstone, Fermi hypernetted chain/single-operator chain, and…

The interpretation of water line emission from existing observations and future HIFI/Herschel data requires a detailed knowledge of collisional rate coefficients. Among all relevant collisional mechanisms, the rotational (de)excitation of…

In this paper, we present the solutions of the Schr\"{o}dinger equation and the thermodynamic properties of generalized hyperbolic Hulthen and Woods-Saxon potential. The eigenvalues and eigenfunctions were found using the parametric…

We give an introductory account of the recent hyperdensity functional theory for the equilibrium statistical mechanics of soft matter systems [F. Samm\"uller et al., Phys. Rev. Lett. 133, 098201 (2024); 10.1103/PhysRevLett.133.098201].…

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…

The dynamics of the approach to equilibrium of the hydrogen atom is investigated numerically through a Monte Carlo procedure. We show that, before approaching ionization, the hydrogen atom may live in a quasi-equilibrium state,…

We perform a comprehensive study of a class of dark energy models - scalar field models where the effective potential can be described by a polynomial series - exploring their dynamical behavior using the method of flow equations that has…