Related papers: Path Integral Calculations of the Hydrogen Hugonio…
We present computational results and tables of the equation-of-state, thermodynamic properties, and shock Hugoniot for hot dense fluid deuterium. The present results are generated using a recently developed chemical model that takes into…
We review the path integral method wherein quantum systems are mapped with Feynman's path integrals onto a classical system of "ring-polymers" and then simulated with the Monte Carlo technique. Bose or Fermi statistics correspond to…
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 calculate the neutrino mean free path and the Equation of State of pure neutron matter at finite temperature within a selfconsistent scheme based on the Brueckner--Hartree--Fock approximation. We employ the nucleon-nucleon part of the…
We determine the ground-state energy and Tan's contact of attractively interacting few-fermion systems in a one-dimensional harmonic trap, for a range of couplings and particle numbers. Complementing those results, we show the corresponding…
We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems,…
We present the first framework for fully quantum calculation of the third dielectric virial coefficient $C_\varepsilon(T)$ of noble gases, including exchange effects. The quantum effects are taken into account with the path-integral Monte…
In a recent publication [S. Groth \textit{et al.}, PRB (2016)], we have shown that the combination of two novel complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo (CPIMC) [T. Schoof \textit{et al.},…
We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We…
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which…
The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order tau…
The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field…
In this work, a generic rigorous Bayesian formalism is introduced to predict the most likely path of any ion crossing a medium between two detection points. The path is predicted based on a combination of the particle scattering in the…
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
We present a hybrid Path Integral Monte Carlo (hPIMC) algorithm to calculate real-time quantum thermal correlation functions and demonstrate its application to open quantum systems. The hPIMC algorithm leverages the successes of classical…
Using Path Integral Monte Carlo and the Maximum Entropy method, we calculate the dynamic structure factor of solid He-3 in the bcc phase at a finite temperature of T = 1.6 K and a molar volume of 21.5 cm^3. From the single phonon dynamic…
We use path integral Monte Carlo and density functional molecular dynamics to construct a coherent set of equation of state for a series of hydrocarbon materials with various C:H ratios (2:1, 1:1, 2:3, 1:2, and 1:4) over the range of…