相关论文: Non-Adiabatic Ring Polymer Molecular Dynamics with…

Spin relaxometry based on quantum spin systems has developed as a valuable tool in medical and condensed matter systems, offering the advantage of operating without the need for external DC or RF fields. Spin relaxometry with…

The identification of spin-nematic states is challenging due to the absence of Bragg peaks. However, the study of dynamical physical quantities provides a promising avenue for characterizing these states. In this study, we investigate the…

Probabilistic Manifold Decomposition (PMD)\cite{doi:10.1137/25M1738863}, developed in our earlier work, provides a nonlinear model reduction by embedding high-dimensional dynamics onto low-dimensional probabilistic manifolds. The PMD has…

This paper proposes SMADMM, a single-loop Stochastic Momentum Alternating Direction Method of Multipliers for solving a class of nonconvex and nonsmooth composite optimization problems. SMADMM achieves the optimal oracle complexity of…

Dynamic Mode Decomposition (DMD) is an equation-free method that aims at reconstructing the best linear fit from temporal datasets. In this paper, we show that DMD does not provide accurate approximation for datasets describing oscillatory…

We introduce the non-Hermitian mosaic Maryland model, where a discrete modulation period and a non-Hermitian phase are incorporated into the potential, rendering the originally exactly solvable system generally non-integrable. This model…

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…

Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…

We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…

We report the first experimental demonstration of stimulated Raman adiabatic passage (STIRAP) in nuclear-spin transitions of $^{14}$N within nitrogen-vacancy (NV) color centers in diamond. It is shown that the STIRAP technique suppresses…

Kinetic transport equations are notoriously difficult to simulate because of their complex multiscale behaviors and the need to numerically resolve a high dimensional probability density function. Past literature has focused on building…

Non-equilibrium Markov State Modeling (MSM) has recently been proposed [Phys. Rev. E 94, 053001 (2016)] as a possible route to construct a physical theory of sliding friction from a long steady state atomistic simulation: the approach…

DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simulations of condensed phase and interfacial systems with the…

The parameterization method (PM) provides a broad theoretical and numerical foundation for computing invariant manifolds of dynamical systems. PM implements a change of variables in order to represent trajectories of a system of ordinary…

First-principles calculations of high-temperature spin dynamics in solids in the context of nuclear magnetic resonance (NMR) is a long-standing problem, whose conclusive solution can significantly advance the applications of NMR as a…

For precision coherent measurements with ensembles of quantum spins the relevant Figure-of-Merit (FOM) is the product of polarized spin density and coherence lifetime, which is generally limited by the dynamics of the spin environment.…

Learning-based methods have made significant progress in physics simulation, typically approximating dynamics with a monolithic end-to-end optimized neural network. Although these models offer an effective way to simulation, they may lose…

This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical…

We introduce and apply a numerically exact method for investigating the real-time dissipative dynamics of quantum impurities embedded in a macroscopic environment beyond the weak-coupling limit. We focus on the spin-boson Hamiltonian that…

Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…