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A model based on microcanonical Monte Carlo method is used to study the application of the temperature gradient along a two-dimensional (2D) Ising system. We estimate the system size effects on thermal conductivity, $K$, for a nano-scale…
We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core…
Consider testing multiple hypotheses in the setting where the p-values of all hypotheses are unknown and thus have to be approximated using Monte Carlo simulations. One class of algorithms published in the literature for this scenario…
Monte Carlo methods play important part in modern statistical physics. The application of these methods suffer from two main difficulties.The first is caused by the relatively small number of particles that can participate in any numerical…
The conceptual idea of degree of rate control (DRC) approaches is to identify the "rate limiting step" in a complex reaction network by evaluating how the overall rate of product formation changes when a small change is made in one of the…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
We present a Monte Carlo simulation framework for analysing the risk involved in deploying real-time control systems in safety-critical applications, as well as an algorithm design technique allowing one (in certain situations) to robustify…
Maximum-likelihood estimation is applied to identification of an unknown quantum mechanical process represented by a ``black box''. In contrast to linear reconstruction schemes the proposed approach always yields physically sensible…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
We discuss suitable classes of diffusion processes, for which functionals relevant to finance can be computed via Monte Carlo methods. In particular, we construct exact simulation schemes for processes from this class. However, should the…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
Quantum computers have attracted much attention in recent years. This is because the development of the actual quantum machine is accelerating. Research on how to use quantum computers is active in the fields such as quantum chemistry and…
Random numbers play a crucial role in science and industry. Many numerical methods require the use of random numbers, in particular the Monte Carlo method. Therefore it is of paramount importance to have efficient random number generators.…
The internal energy of high-density hydrogen plasmas in the temperature range $T = 10,000 ... 50,000 K$ is calculated by two different analytical approximation schemes (method of effective ion-ion interaction potential - EIIP and Pad\'e…
Monte Carlo simulations are a unique tool to check the response of a detector and to monitor its performance. For a deep-sea neutrino telescope, the variability of the environmental conditions that can affect the behaviour of the data…
The linked cell list algorithm is an essential part of molecular simulation software, both molecular dynamics and Monte Carlo. Though it scales linearly with the number of particles, there has been a constant interest in increasing its…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…