相关论文: Relation of centroid molecular dynamics and ring-p…

We propose two novel data-driven dynamic mode decomposition (DMD)-type methods, the Crank--Nicolson DMD and the semi-implicit DMD, to predict the highly oscillatory dynamics of the semiclassical Schr\"odinger equations efficiently and…

We study the long-time dynamics of a dissipative Ising chain with varying quantum correlation. Invoking an ensemble-average formalism, and assuming spatial translation symmetry, we show that the dynamics can be described by a Lindblad…

Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD…

An effective model for describing the relativistic quantum dynamics of a radiating electron is developed via a relativistic generalization of the Lindblad master equation. By incorporating both radiation reaction and vacuum fluctuations…

The Hamiltonian for a small number, N <= 11, of bosons in a rapidly rotating harmonic trap, interacting via a short range (contact potential) or a long range (Coulomb) interaction, is studied via an exact diagonalization in the lowest…

We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…

We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relation between the commutator and the Poisson bracket, preserving…

Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…

We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach. We derive the path-integral partition function expression…

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…

The framework of entropic dynamics (ED) allows one to derive quantum mechanics as an application of entropic inference. In this work we derive the classical limit of quantum mechanics in the context of ED. Our goal is to find conditions so…

Based on a novel concept of multiplicative multiscale decomposition, we have derived a multiscale micromorphic molecular dynamics (MMMD)to extent the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and macroscale. The…

The theory of the dynamics of polymers in solution is developed coming from the hydrodynamic theory of the Brownian motion (BM) and the Rouse-Zimm (RZ) model. It is shown that the time correlation functions describing the polymer motion…

In Euclidean relational particle mechanics (ERPM) only relative times, relative angles and relative separations are meaningful, while in similarity relational particle mechanics (SRPM) only relative times, relative angles and ratios of…

Quantum Field Theory (QFT) makes predictions by combining two sets of assumptions: (1) quantum dynamics, such as a Schrodinger or Liouville equation; (2) quantum measurement, such as stochastic collapse to an eigenfunction of a measurement…

Nelson's stochastic mechanics links quantum mechanics to an underlying Brownian motion with the identification $\hbar = m\sigma$. Ghose's interpolating equation introduces a continuous parameter $\lambda$ that suppresses the quantum…

Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…

A novel unified Hamiltonian approach is proposed to solve Maxwell-Schrodinger equation for modeling the interaction between classical electromagnetic (EM) fields and particles. Based on the Hamiltonian of electromagnetics and quantum…

We consider the familiar problem of a minimally coupled scalar field with quadratic potential in flat Friedmann-Lema\^itre-Robertson-Walker cosmology to illustrate a number of techniques and tools, which can be applied to a wide range of…