相关论文: Nuclear Quantum Effects on Proton Diffusivity in P…
We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The instantaneous fluctuations in the frequencies of the O-H…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the O-H reorientations motion around the $\mathbf c$ axis and…
With the development of fast neutron reactors and nuclear fusion reactors, it is necessary to find new radiation-hardened high-flux core neutron detectors. The use of perovskite Caesium Lead Bromide (CsPbBr$_3$) for neutron radiation…
Recent experimental data on the diffusion coefficient of carbon in alpha-iron below liquid nitrogen temperature (LNT) question the classical approach to the observed temperature dependence. As the temperature is lowered below LNT, the…
Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD) simulations…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP,…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
Using a generalized Langevin equation of motion, quantum ballistic thermal transport is obtained from classical molecular dynamics. This is possible because the heat baths are represented by random noises obeying quantum Bose-Einstein…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challenging to model due to their strongly multimodal character and…
We examine the nuclear transparency for the quasi-elastic ($e, e'p$) process at large momentum transfers in a relativistic quantum-mechanical model for the internal structure of the proton, using a relativistic harmonic oscillator model. A…
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…
A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used within the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without…
The diffusive thermal conductivity of neutrons in dense matter [$\rho \sim (1 - 8) \times 10^{14}$ g cm$^{-3}$] of neutron star cores is calculated. The contribution from neutron--neutron and neutron--proton collisions is taken into…
We review results obtained from recent neutron scattering studies of the lead-oxide class of perovskite relaxors PMN and PZN. A ferroelectric soft mode has been identified in PMN at 1100 K that becomes overdamped near 620 K. This is the…