Related papers: Monte Carlo model for electron degradation in meth…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
We report an accurate Monte Carlo calculation of the phase diagram and clustering properties of the restricted primitive model with non-additive hard-sphere diameters. At high density the positively non-additive fluid shows more clustering…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
We report state-of-the-art quantum Monte Carlo calculations of the singlet $n \to \pi^*$ (CO) vertical excitation energy in the acrolein molecule, extending the recent study of Bouab\c{c}a {\it et al.} [J. Chem. Phys. {\bf 130}, 114107…
Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state…
The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…
Monte Carlo simulations of slow positron production via energetic electron interaction with a solid target have been performed. The aim of the simulations was to determine the expected slow positron beam intensity from a low energy, high…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
A method is reported for a simple, yet reliable, calculation of electron inelastic mean free paths in condensed phase insulating and conducting materials, from the very low energies of hot electrons up to the high energies characteristic of…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
A particle-number reprojection method is applied in the framework of the shell model Monte Carlo approach to calculate level densities for a family of nuclei using Monte Carlo sampling for a single nucleus. In particular we can also…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
Monte-Carlo simulation calculation have been performed for 855 MeV electrons channeling in (110) planes of a diamond single crystal. The continuum potential picture has been utilized. Both, the transverse potential and the angular…
Neutrino-oscillation experiments performed in the few-GeV energy region create an urgent demand for a significant improvement in the accuracy of modeling of neutrino interactions with atomic nuclei. Here, we report an updated implementation…
Secondary electron emission (SEE) from inner linings of plasma chambers in electric thrusters for space propulsion can have a disruptive effect on device performance and efficiency. SEE is typically calculated using elastic and inelastic…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We reanalyze the scaling properties of inclusive quasielastic electron scattering from $^{12}$C by subtracting from the data the effects of two-particle emission. A model of relativistic meson-exchange currents (MEC) is employed within the…
Hydrogen single-particle dynamics in solid LiH at T=20 K has been studied through the incoherent inelastic neutron scattering technique. A careful analysis of the scattering data has allowed for the determination of a reliable…
In this series of three papers we present results from a combined experimental and theoretical effort to quantitatively describe capacitively coupled radio-frequency discharges in oxygen. The particle-in-cell Monte-Carlo model on which the…
Based on the factorization in perturbative QCD, a jet cross sections in heavy-ion collisions can be expressed as a convolution of the jet cross section in $p+p$ collisions and a jet energy loss distribution. Using this simple expression and…