相关论文: Nuclear quantum effects in ab initio dynamics: the…
Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio…
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…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
The study of real time dynamics of nuclear systems is of great importance to provide theoretical predictions of cross sections relevant for both terrestrial experiments as well as applications in astrophysics. First principles simulations…
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex…
A key ingredient of hydrodynamical modeling of relativistic heavy ion collisions is thermal initial conditions, an input that is the consequence of a pre-thermal dynamics which is not completely understood yet. In the paper we employ a…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
$LaH_{10}$, as a member of hydrogen-rich superconductors, has a superconducting critical temperature of 250 K at high pressures, which exhibits the possibility of solving the long-term goal of room temperature superconductivity. Considering…
We investigate the effect of temperature on resonant and antiresonant dynamics in a dilute atomic gas kicked periodically by a standing wave laser field. Our numerical calculations are based on a Monte Carlo method for an incoherent mixture…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
Around the nuclear Fermi momentum, there is a transition of nucleon momentum distribution n(k) in nuclear matter, i.e., from a constant to the $1/k^{4}$ nucleon momentum distribution. While nowadays the transition momentum of minority in…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…