Related papers: Improved calculations of mean ionization states wi…
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV.…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
Normalizing flows are a class of machine learning models used to construct a complex distribution through a bijective mapping of a simple base distribution. We demonstrate that normalizing flows are particularly well suited as a Monte Carlo…
We present a general method to compute canonical averages for physical models sampled via quantum or classical quadratic unconstrained binary optimization (QUBO). First, we introduce a histogram reweighting scheme applicable to QUBO-based…
The ionization equation of state (IEOS) for a cloud of the dust particles in the low-pressure gas discharge under microgravity conditions is proposed. IEOS relates pairs of the parameters specific for the charged components of dusty plasma.…
Probabilistic models in physics often require from the evaluation of normalized Boltzmann factors, which in turn implies the computation of the partition function Z. Getting the exact value of Z, though, becomes a forbiddingly expensive…
We have investigated a contribution of the density of state (DOS) to the Mott metal-insulator transition (MIT). The MIT condition is given by the DOS, which usually requires the complicated fundamental equations. To simplify the process, we…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculating ionic conductivity or diffusion coefficient remains…
Ratios of normalizing constants for two distributions are needed in both Bayesian statistics, where they are used to compare models, and in statistical physics, where they correspond to differences in free energy. Two approaches have long…
A Monte Carlo method to estimate the Joint Density of States g(E,M) of the Ising and Ising-like models is presented. The method is applied to the well-known 2D Ising model, and is shown to be accurate, efficient, and embarrassingly…
We develop a general framework to calculate the many-body density of states (DOS) of isolated and interacting quantum systems. Based on the generalized coherent state formalism and the Simon-Lieb bounds for a quantum partition function, our…
Calculation of the centre of mass of a group of particles in a periodically-repeating cell is an important aspect of chemical and physical simulation. One popular approach calculates the centre of mass via the projection of the individual…
Ionization is critical in the formation and evolution of plasma dynamics; collisional ionization, in particular, is an often overlooked source of electrons when dealing with laser-plasma interactions. Ionization plays a crucial role in…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…
The phase diagram of correlated, disordered electron systems is calculated within dynamical mean-field theory using the H\"older mean local density of states. A critical disorder strength is determined in the Anderson-Falicov-Kimball model…
We investigate the Equation of State (EOS) of classical systems having 300 and 512 particles confined in a box with periodic boundary conditions. We show that such a system, independently on the number of particles investigated, has a…
The values of ion-atom ionization cross sections are frequently needed for many applications that utilize the propagation of fast ions through matter. When experimental data and theoretical calculations are not available, approximate…
Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed. The new modified BEB (MBEB) and its…
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…