相关论文: Fast quasi-centroid molecular dynamics
In this paper we develop a direct simulation Monte Carlo (DSMC) method for simulating highly nonequilibrium dynamics of nearly degenerate ultra-cold gases. We show that our method can simulate the high-energy collision of two thermal clouds…
By considering momentum transfer in the Fermi constraint procedure, the stability of the initial nuclei and fragments produced in heavy-ion collisions can be further improved in the quantum molecular dynamics simulations. The case of the…
To deal with the multi-scale nature of the quench propagation problem in superconducting magnets, this work presents a quasi-three-dimensional (Q3D) approach combining a two-dimensional finite-element method (FEM) in the transversal…
The dynamical equation of quantum mechanics are rewritten in form of dynamical equations for the measurable, positive marginal distribution of the shifted, rotated and squeezed quadrature introduced in the so called "symplectic tomography".…
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
We study the dilute Fermi gas at unitarity using molecular dynamics with an effective quantum potential constructed to reproduce the quantum two-body density matrix at unitarity. Results for the equation of state, the pair correlation…
We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…
The constant interplay and information exchange between cells and their micro-environment are essential to their survival and ability to execute biological functions. To date, a few leading technologies such as traction force microscopy,…
We study the quantum dynamics of two quantum dots (QDs) or artificial atoms coupled through the fundamental localized plasmon of a gold nanorod resonator. We derive an intuitive and efficient time-local master equation, in which the effect…
Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost, especially for large molecules. The potential energy surface…
An exact real time quantum dynamics preaveraged over imaginary time path integral is formulated for general condensed phase equilibrium ensemble. This formulation results in the well-known centroid dynamics approach upon filtering of…
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the…
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…
Quantum kernel methods (QKMs) offer an appealing framework for machine learning on near-term quantum computers. However, QKMs generically suffer from exponential concentration, requiring an exponential number of measurements to resolve the…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…