Related papers: Path-integral simulation of solids
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
We generalize a recently developed method for accelerated Monte Carlo calculation of path integrals to the physically relevant case of generic many-body systems. This is done by developing an analytic procedure for constructing a hierarchy…
We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the…
The path integral approach offers not only an exact expression for the non- equilibrium dynamics of dissipative quantum systems, but is also a convenient starting point for perturbative treatments. An alternative way to explore the…
Fast and accurate predictions of uncertainties in the computed dose are crucial for the determination of robust treatment plans in radiation therapy. This requires the solution of particle transport problems with uncertain parameters or…
An ab-initio method for determining the dynamical structure function of an interacting many--body quantum system has been devised by combining a generalized integral transform method with Quantum Monte Carlo methods. As a first application,…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
Quantum Monte Carlo simulations are powerful and versatile tools for the quantum many-body problem. In addition to the usual calculations of energies and eigenstate observables, quantum Monte Carlo simulations can in principle be used to…
We present path integral Monte Carlo simulation results for the equation of state of solid parahydrogen between $ 0.024 \, {\r{A}}^{-3} $ and $ 0.1 \, {\r{A}}^{-3} $ at $ T = 4.2 \, $ K. The simulations are performed using non-additive…
The Markov chain Monte Carlo (MCMC) method is used to evaluate the imaginary-time path integral of a quantum oscillator with a potential that includes both a quadratic term and a quartic term whose coupling is varied by several orders of…
Quantum Monte Carlo methods are powerful numerical tools to accurately solve the Schr\"odinger equation for nuclear systems, a necessary step to describe the structure and reactions of nuclei and nucleonic matter starting from realistic…
Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental…
We present a novel quantum Monte Carlo method based on a path integral in Fock space, which allows to compute finite-temperature properties of a many-body nuclear system with a monopole pairing interaction in the canonical ensemble. It…
Several physics methods for the simulation of the photoelectric effect are quantitatively evaluated with respect to a large collection of experimental data retrieved from the literature. They include theoretical and empirical calculations…
Approximation methods for calculating individual particle/ field motions in spacetime at the quantum level of accuracy (a key feature of the Bohm Picture of Quantum Mechanics (BP)), are studied. Modern textbook presentations of Quantum…
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
The Wigner formulation of quantum mechanics is used to derive a new path integral representation of quantum density of states. A path integral Monte Carlo approach is developed for the numerical investigation of density of states, internal…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…