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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…
We analyze the line radiative transfer in protoplanetary disks using several approximate methods and a well-tested Accelerated Monte Carlo code. A low-mass flaring disk model with uniform as well as stratified molecular abundances is…
An approximate treatment of exchange in finite-temperature path integral Monte Carlo simulations for fermions has been proposed. In this method, some of the fine details of density matrix due to permutations have been smoothed over or…
In this and subsequent paper arXiv:1011.5185 we develop a recursive approach for calculating the short-time expansion of the propagator for a general quantum system in a time-dependent potential to orders that have not yet been accessible…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
Positron annihilation in solid state matter can be utilized to detect and identify open-volume defects. The momentum distribution of the annihilation radiation is an important observable in positron-based measurements, and can reveal…
We study a version of compact directed percolation (CDP) in one dimension in which occupation of a site for the first time requires that a "mine" or antiparticle be eliminated. This process is analogous to the variant of directed…
We briefly review the principles, mathematical bases, numerical shortcuts and applications of fast random walk (FRW) algorithms. This Monte Carlo technique allows one to simulate individual trajectories of diffusing particles in order to…
We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first step in the study of larger protonated water clusters. We use…
An indirect, hybrid Monte Carlo discretization of general relativistic kinetic theory suitable for the development of numerical schemes for radiation transport is presented. The discretization is based on surface flux estimators obtained…
Path integral Monte Carlo simulations are applied to study dense atomic hydrogen in the regime where the protons form a Wigner crystal. The interaction of the protons with the degenerate electron gas is modeled by Thomas-Fermi screening,…
An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…
The advantage of using a Discrete Variable Representation (DVR) is that the Hamiltonian of two interacting particles can be constructed in a very simple form. However the DVR Hamiltonian is approximate and, as a consequence, the results…
Several organelles in eukaryotic cells, including mitochondria and the endoplasmic reticulum, form interconnected tubule networks extending throughout the cell. These tubular networks host many biochemical pathways that rely on proteins…
We study the pair contact process with diffusion (PCPD) using Monte Carlo simulations, and concentrate on the decay of the particle density $\rho$ with time, near its critical point, which is assumed to follow $\rho(t) \approx ct^{-\delta}…
A key design constraint when implementing Monte Carlo and variational inference algorithms is that it must be possible to cheaply and exactly evaluate the marginal densities of proposal distributions and variational families. This takes…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
A recent proposal to connect the loop quantization with the spin foam model for cosmology via the path integral is hereby adapted to the case of mechanical systems within the framework of the so called polymer quantum mechanics. The…