Related papers: Wang-Landau algorithm for continuous models and jo…
We provide an algorithm based on weighted-ensemble (WE) methods, to accurately sample systems at steady state. Applying our method to different one- and two-dimensional models, we succeed to calculate steady state probabilities of order…
The fields of entanglement theory and tensor networks have recently emerged as central tools for characterising quantum phases of matter. In this article, we determine the entanglement structure of ground states of gapped symmetric quantum…
Recently developed techniques have made it possible to quickly learn accurate probability density functions from data in low-dimensional continuous space. In particular, mixtures of Gaussians can be fitted to data very quickly using an…
The density of states of a self-adjoint operator generalizes the eigenvalue distribution of a Hermitian matrix. We prove convergence of the density of states for a tight-binding model with a slowly-varying periodic potential to the density…
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…
We describe a Markov latent state space (MLSS) model, where the latent state distribution is a decaying mixture over multiple past states. We present a simple sampling algorithm that allows to approximate such high-order MLSS with fixed…
In this paper, we present a general formula for obtaining the reduced density opeator for any biparticle pure entangled state. Using this formula, we derive, in a compact form, the explicit formula of the entanglement for any bipartical…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
We show direct formal relationship between the Wang-Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)] and statistical temperature molecular dynamics [PRL 97, 050601 (2006)], the major Monte Carlo and molecular…
We show that Wang-Landau sampling, combined with suitable Monte Carlo trial moves, provides a powerful method for both the ground state search and the determination of the density of states for the hydrophobic-polar (HP) protein model and…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
A non-ergodic quantum state of a many body system is in general random as well as multi-parametric, former due to a lack of exact information due to complexity and latter reflecting its varied behavior in different parts of the Hilbert…
We propose a data-driven method to describe consistent equations of state (EOS) for arbitrary systems. Complex EOS are traditionally obtained by fitting suitable analytical expressions to thermophysical data. A key aspect of EOS are that…
We propose a class of mean-field models for the isostatic transition of systems of soft spheres, in which the contact network is modeled as a random graph and each contact is associated to $d$ degrees of freedom. We study such models in the…
Combining traditional Wang-Landau sampling for multiple replica systems with an exchange of densities of states between replicas, we describe a general framework for simulations on massively parallel Petaflop supercomputers. The advantages…
We consider a class of systems where $N$ identical particles with positions ${\bf q}_1,...,{\bf q}_N$ and momenta ${\bf p}_1,...,{\bf p}_N$ are enclosed in a box of size $L$, and exhibit the scaling $\mathcal{U}(L{\bf r}_1,...,L{\bf…
A direct and exact method for calculating the density of states for systems with localized potentials is presented. The method is based on explicit inversion of the operator $E-H$. The operator is written in the discrete variable…
A distribution function for localized carriers, $f(E,T)=\frac{1}{e^{(E-E_a)/k_BT}+\tau_{tr}/\tau_r}$, is proposed by solving a rate equation, in which, electrical carriers' generation, thermal escape, recapture and radiative recombination…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…