相关论文: Velocity autocorrelation in liquid para-hydrogen b…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
The design of moderators and cold sources of neutrons is a key point in research-reactor physics, requiring extensive knowledge of the scattering properties of very important light molecular liquids such as methane, hydrogen and their…
The present work deals with the formal description of the response to neutrons of heteronuclear diatomic liquids, with special interest in the case of hydrogen deuteride as a possible candidate for the moderation process required in the…
For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force…
Liquid hydrogen is a dense Bose fluid whose equilibrium properties are both calculable from first principles using various theoretical approaches and of interest for the understanding of a wide range of questions in many body physics.…
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectories…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Macroscopic systems of hydrogen molecules exhibit a rich thermodynamic phase behavior. Due to the simplicity of the molecular constituents a detailed exploration of the thermal properties of these boson systems at low temperatures is of…
We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like version of the Adaptive Resolution Simulation Molecular Dynamics (GC-AdResS) method. We have tested the implementation on two different systems,…
Thermal neutron total scattering experiments of light and heavy water were reproduced using the CSNS in-house Monte Carlo thermal neutron transport code, Prompt, with a focus on the instrumental detector response and the accurate derivation…
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian, bead coordinates. The curvilinear coordinates are used…
We present a fully dynamical simulation of central nuclear collisions around mid-rapidity at LHC energies. Unlike previous treatments, we simulate all phases of the collision, including the equilibration of the system. For the simulation,…
Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics simulations at the temperature 2500 K. We report diffusion…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
The velocity autocorrelation function (VACF) encapsulates extensive information about a fluid's molecular-structural and hydrodynamic properties. We address the following fundamental question: How well can a purely hydrodynamic description…
Liquid deuterium is a fluid between the quantum and classical regimes. It attracts interest from fundamental research for the verification of quantum calculations but also from neutron physics as it is a widely used neutron moderator…
The collision cross sections (CCS), momentum transfer cross sections (MTCS), or scattering cross sections (SCS) of an electron neutral pair are important components for computing the electric conductivity of a plasma gas. Larger collision…
Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first…
The total room-temperature, velocity-averaged cross section for atom-atom and atom-molecule collisions is well approximated by a universal function depending only on the magnitude of the leading order dispersion coefficient, $C_6$. This…
On the basis of experiments conducted in the 1970s and earlier, it is believed that, in a compound nucleus (CN), fluctuations in transition strengths are drawn from a Porter-Thomas distribution (PTD), a $\chi^2$ distribution of one degree…