相关论文: Fast quasi-centroid molecular dynamics

Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…

We describe a numerical method which allows us to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent…

In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…

The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…

QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…

We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)].…

The asymptotic behavior of the molecular continuum wave function has been analyzed within a model of non-overlapping atomic potentials. It is been shown that the representation of the wave function far from a molecule as a plane wave and…

Quantum Molecular Dynamics (QMD) calculations are used to study the expansion phase in central collisions between heavy nuclei. The final state of such a reaction can be understood as the result of a entropy conserving expansion starting…

One of the open challenges in quantum computing is to find meaningful and practical methods to leverage quantum computation to accelerate classical machine learning workflows. A ubiquitous problem in machine learning workflows is sampling…

Beginning from the semiclassical Hamiltonian, the Fermi pressure and Bohm potential for the quantum hydrodynamics application (QHD) at finite temperature are consistently derived in the framework of the local density approximation with the…

Thermalization of heavy quarks in the quark-gluon plasma (QGP) is one of the most promising phenomena for understanding the strong interaction. The energy loss and momentum broadening at low momentum can be well described by a stochastic…

A gauge-invariant Wigner quasi-distribution function for charged particles in classical electromagnetic fields is derived in a rigorous way. Its relation to the axial gauge is discussed, as well as the relation between the kinetic and…

Geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monte-Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO)…

A recent proposal (see quant-ph/9803068) to simulate semiclassical corrections to classical dynamics by suitable classical stochastic fluctuations is applied to the specific instance of charged beam dynamics in particle accelerators. The…

This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…

In this study, we extend the HAL QCD method to a case where a total momentum of a two-particle system is non-zero and apply it to the $I=2$ S-wave $\pi\pi$ scattering in order to confirm its validity. We derive a fundamental relation of an…

We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or classical Wigner approximation) results in a classical dynamics which conserves the quantum Boltzmann distribution. We…

Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…

A new Quantum Monte-Carlo (QMC) approach is proposed to investigate low-lying states of nuclei within the shell model. The formalism relies on a variational symmetry-restored wave-function to guide the underlying Brownian motion. Sign/phase…