相关论文: Multireference X-Ray Emission and Absorption Spect…

The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…

The Bethe-Salpeter equation for the electron-hole correlation function is the state-of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this equation yield the full dielectric response, including both…

In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…

Single-dot spectroscopy is now able to resolve the energies of excitons, multi-excitons, and charging of semiconductor quantum dots with ~<1 meV resolution. We discuss the physical content of these energies and show how they can be…

A microscopic calculation of reaction cross sections for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all particle-hole excitations in the target and one-nucleon pickup channels. The…

Inversion codes for the polarized radiative transfer equation can be used to infer the temperature $T$, line-of-sight velocity $v_{\rm los}$, and magnetic field $\rm{\bf B}$ as a function of the continuum optical-depth $\tau_{\rm c}$.…

In this communication, we propose a method for obtaining isolated excited states within the Full Configuration Interaction Quantum Monte Carlo framework. This method allows for stable sampling with respect to collapse to lower energy states…

Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…

Conventional diagonalization methods to calculate nuclear energy levels in the framework of the configuration-interaction (CI) shell model approach are prohibited in very large model spaces. The shell model Monte Carlo (SMMC) is a powerful…

The fundamental parameters describing the coronal spectrum of an accreting black hole are the slope $\Gamma$ of the power-law continuum and the energy $E_{cut}$ at which it rolls over. Remarkably, this parameter can be accurately measured…

Computational approaches, such as Monte Carlo (MC) radiation transport simulations, are used to estimate the dosimetric effects of GNPs, where results differing by orders of magnitudes have been reported by different investigators. This has…

With the recently emerging global interest in building a next generation of circular electron-positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is…

We present a Monte Carlo model for degradation of 1-10,000 eV electrons in an atmosphere of methane. The electron impact cross sections for CH4 are compiled and analytical representations of these cross sections are used as input to the…

The high resolution rovibronic line list of MgH+ molecular cation are presented in our work. The potential energy curves are calculated by the method of multireference configuration interaction plus Davidson correction (MRCI+Q) and…

Several properties of trapped hard sphere bosons are evaluated using variational Monte Carlo techniques. A trial wave function composed of a renormalized single particle Gaussian and a hard sphere Jastrow function for pair correlations is…

We explore the electronic and related properties of Cu$_{2}$MnAl$_{1-x}$Ga$_{x}$ with a first-principles, relativistic multiscattering Green function approach. We discuss our results in relation to existing experimental data and show that…

We demonstrate the feasibility of performing sufficient configurational sampling of disordered oxides directly from first principles without resorting to the use of fitted models such as cluster expansion. This is achieved by harnessing the…

Photoelectrons, the fast electrons produced in the photoionization of planetary atmospheres, drive transformations in the atmospheric gas that are often inhibited by energy considerations for thermal electrons. The transformations include…

The system-level dynamics of multivalent biomolecular interactions can be simulated using a rule-based kinetic Monte Carlo method in which a rejection sampling strategy is used to generate reaction events. This method becomes inefficient…

A paramount goal in the field of nuclear physics is to unify ab-initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound state calculations in light systems…