Related papers: Electrical conductivity of high-pressure liquid hy…
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…
In this expository article, we present a systematic formal derivation of the Kubo formula for the linear-response current due to a time-harmonic electric field applied to non-interacting, spinless charged particles in a finite volume in the…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
We explore the application of Monte Carlo transport methods to solving coupled radiation-hydrodynamics problems. We use a time-dependent, frequency-dependent, 3-dimensional radiation transport code, that is special relativistic and includes…
The deexcitation of exotic hydrogen atoms in highly excited states in collisions with hydrogen molecules has been studied using the classical-trajectory Monte Carlo method. The Coulomb transitions with large change of principal quantum…
We use numerically exact quantum Monte Carlo (QMC) to compute the properties of three-dimensional bipolarons for interaction strengths where perturbation theory fails. For intermediate electron-phonon coupling and Hubbard U, we find that…
An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization of the…
The electron transport in the two-dimensional gas formed in tensile-strained Si1-xGex/Si/Si1-xGex heterostructures is investigated using Monte Carlo simulation. At first the electron mobility is studied in ungated modulation doped…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
We investigate the electrical conductivity (sigma) of quark matter via the Kubo formula at finite temperature and zero quark density (T>0, mu=0) in the presence of an external strong magnetic field. For this purpose, we employ the dilute…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
According to the theoretical predictions, insulating molecular hydrogen dissociates and transforms to an atomic metal at pressures P~370-500 GPa. In another scenario, the metallization first occurs in the 250-500 GPa pressure range in…
We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport…
The dynamics of the approach to equilibrium of the hydrogen atom is investigated numerically through a Monte Carlo procedure. We show that, before approaching ionization, the hydrogen atom may live in a quasi-equilibrium state,…
A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much…
A Quadratic Diffusion Monte Carlo method has been used to obtain the equation of state of liquid $^4$He including the negative pressure region down to the spinodal point. The atomic interaction used is a renewed version (HFD-B(HE)) of the…
We develop a non-perturbative approach for calculating the superconducting transition temperatures ($T_{c}$) of liquids. The electron-electron scattering amplitude induced by electron-phonon coupling (EPC), from which the effective pairing…
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…
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of…