Related papers: Spectral shapes of solid neon
The kinetic energy of solid neon is calculated by a path-integral Monte Carlo approach with a refined Trotter- and finite-size extrapolation. These accurate data present significant quantum effects up to temperature T=20 K. They confirm…
We have examined cutoffs and pile-ups due to various processes in the spectra of particles produced by shock acceleration, and found that, even in the absence of energy losses, the shape of the spectrum of accelerated particles at energies…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
A Path Integral Monte Carlo method is used to investigate the thermodynamics of nuclear like systems. Systems composed of bosons or fermions interracting via a Lennard-Jones potential with periodic boundary conditions were simulated and the…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…
Quantum transport theory is used to calculate the nucleon spectral function in infinite nuclear matter. A self-consistent description is obtained by utilizing the relations between collision rates and correlation functions. Static and…
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…
We calculate the properties of an acoustic polaron in three dimensions in thermal equilibrium at a given low temperature using the path integral Monte Carlo method. The specialized numerical method used is described in full details, thus…
The nucleon spectral function in infinite nuclear matter is calculated in a quantum transport theoretical approach. Exploiting the known relation between collision rates and correlation functions the spectral function is derived…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
We describe a path-integral ground-state quantum Monte Carlo method for light nuclei in continuous space. We show how to efficiently update and sample the paths with spin-isospin dependent and spin-orbit interactions. We apply the method to…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d…
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…
We analyzed the transverse momentum spectra of positively and negatively charged pions ($\pi^+$ and $\pi^-$), positively and negatively charged kaons ($K^+$ and $K^-$), protons and antiprotons ($p$ and $\bar p$), as well as $\phi$ produced…
We present details of the derivation of local chiral effective field theory interactions to next-to-next-to-leading order, and show results for nucleon-nucleon phase shifts and deuteron properties for these potentials. We then perform…
We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the…