相关论文: Nuclear Quantum Effects on Proton Diffusivity in P…

Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…

First-principles molecular dynamics (FPMD) simulations were applied for the paraelectric-ferroelectric phase transition in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature…

Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…

We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…

The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…

We construct a quantum-circuit framework for finite-temperature molecular dynamics in the canonical ensemble (NVT) with a Langevin thermostat, connecting canonical state preparation to subsequent physical-property readouts. The classical…

To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…

Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…

We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were included through a Langevin dynamics in a bath of quantum harmonic…

Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…

Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…

First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed.…

Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…

The machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crystals. The nuclear quantum effects (NQEs) on the phase…

Hydrogen bond symmetrisations in H-bonded systems triggered by pressure induced nuclear quantum effects (NQEs) is a long-known concept1 but experimental evidences in high-pressure ices have remained elusive with conventional methods2,3.…

Quantal diffusion mechanism of nucleon exchange is studied in the central collisions of several symmetric heavy-ion collisions in the framework of the Stochastic Mean-Field (SMF) approach. Since at bombarding energies below the fusion…

Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…

Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…

We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…

In positive muon spin rotation and relaxation ($\mu^+$SR) spectroscopy, positive muons ($\mu^+$) implanted into solid oxides are conventionally treated as immobile spin-probes at interstitial sites below room temperature. This is because…