Related papers: Path integral molecular dynamics with surface hopp…
We investigate the quantum dynamics of Coulomb potential systems in thermal baths. We study these systems within the framework of open quantum dynamics theory, focusing on preserving the rotational symmetry of the entire system, including…
We experimentally demonstrate a dynamical classification approach for investigation of topological quantum phases using a solid-state spin system through nitrogen-vacancy (NV) center in diamond. Similar to the bulkboundary correspondence in…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical non-adiabatic transition between different potential energy surfaces in which cases the classical Born-Oppenheimer approximation breaks down. The…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…
We consider the motion of a particle on a surface which is a small perturbation of the standard sphere. One may qualitatively describe the motion by means of a precessing great circle of the sphere. The observation is employed to derive a…
Active polymeric systems exhibit a rich spectrum of non-equilibrium phenomena arising from stochastic forces that explicitly break detailed balance. Despite the rapid growth of experimental and numerical studies, analytical progress remains…
Accurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-based framework that combines generative modeling of the…
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 dissipative dynamics of a quantum bistable system coupled to a Ohmic heat bath is investigated beyond the spin-boson approximation. Within the path-integral approach to quantum dissipation, we propose an approximation scheme which…
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian, bead coordinates. The curvilinear coordinates are used…
A class of trigonometric integrator is proposed for the constrained ring polymer Hamiltonian dynamics, arising from the path integral molecular dynamics. The integrator is formulated by the composition of flows, thereby integrating the…
The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a…
With the rapid development of ultra-fast experimental techniques used for carrier dynamics in solid-state systems, a microscopic understanding of the related phenomena, particularly a first-principle calculation is highly desirable.…
The motion of molecules on solid surfaces is of interest for technological applications, but it is also a theoretical challenge. We study the deterministic and thermal diffusive dynamics of a dimer moving on a periodic substrate. The…
We present a general formalism able to derive the kinetic equations of polymer dynamics. It is based on the application of nonequilibrium thermodynamics to analyze the irreversible processes taking place in the conformational space of the…
Polymers underpin applications across energy, healthcare, and materials science, yet their vast chemical space makes systematic discovery challenging. Most machine learning approaches represent polymers as molecular graphs of a single…