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The evaluation of the free energy of a stochastic model is considered a significant issue in various fields of physics and machine learning. However, the exact free energy evaluation is computationally infeasible because the free energy…
We introduce a new mean-field ODE and corresponding interacting particle systems (IPS) for sampling from an unnormalized target density. The IPS are gradient-free, available in closed form, and only require the ability to sample from a…
For the recently introduced \mu-deformed analog of Bose gas model (\mu-Bose gas model) we study some thermodynamical aspects. Namely, we calculate total number of particles and, from it, the deformed partition function, both involving…
In this paper, we study the problem of estimating the state of a dynamic state-space system where the output is subject to quantization. We compare some classical approaches and a new development in the literature to obtain the filtering…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
This work is concerned with the development of a novel, accurate equation of state for describing partially ionised air plasma in local thermodynamic equilibrium. One key application for this new equation of state is the simulation of…
The characterization of physical systems relies on the observable properties which are measured, and how such measurements are performed. Here we analyze two ways of assigning a description to a quantum system assuming that we only have…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
In complex systems with many degrees of freedom such as peptides and proteins there exist a huge number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped…
A simple modification of the semiempirical model of Shevelko et al (J. Phys. B: At. Mol. Opt. Phys. 38, 525 (2005)) is proposed for the calculation of electron impact double ionization cross section of He^0, Li^(0,1+), B^(1+), C^(1+,3+),…
We propose a semi-empirical formula for the cross section of ionization by electron impact. The formula involves adjustable parameters which are determined by comparison with measured or numerically calculated cross sections. In the latter…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…
The degree of ionization of a nondegenerate two-dimensional electron-hole plasma is calculated using the modified law of mass action, which takes into account all bound and unbound states in a screened Coulomb potential. Application of the…
A macroscopically constrained Wang-Landau Monte Carlo method was recently proposed to calculate the joint density of states (DOS) for systems with multiple order parameters. Here we demonstrate results for a nearest-neighbor Ising…
We consider 1-qubit mixed quantum state estimation by adaptively updating measurements according to previously obtained outcomes and measurement settings. Updates are determined by the average-variance-optimality (A-optimality) criterion,…
Sampling from a multimodal distribution is a fundamental and challenging problem in computational science and statistics. Among various approaches proposed for this task, one popular method is Annealed Importance Sampling (AIS). In this…
We present a Monte Carlo method that efficiently computes the density of states for spin models having any number of interaction per spin. By combining a random-walk in the energy space with collective updates controlled by the…
Axial particle loss is one of the main challenges for fusion aimed, linear magnetic mirror plasma configurations. One way to mitigate this disadvantage and increase the confinement time is to use a multiple mirrors setup. The idea is to…
Industry uses various solvents in the processes of refrigeration and ventilation. Among them, the Ionic liquids (ILs) as the relatively new solvents, are known for their proven eco-friendly characteristics. In this research, a comprehensive…