相关论文: Non-Adiabatic Ring Polymer Molecular Dynamics with…
Data-driven dimensionality reduction methods such as proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD) have proven to be useful for exploring complex phenomena within fluid dynamics and beyond. A well-known…
Recently, synthetic spin-orbit coupling has been introduced into cold-atom systems for more flexible control of the Hamiltonian, which was further made time-varying through two-photon detuning to achieve dynamic control of the cold-atom…
Motion planning under uncertainty is essential for reliable robot operation. Despite substantial advances over the past decade, the problem remains difficult for systems with complex dynamics. Most state-of-the-art methods perform search…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For…
Nuclear Magnetic Resonance (NMR) spans diverse fields from biology to quantum science. Employing NMR on a floating object could unveil novel possibilities beyond conventional operational paradigms. Here, we observe Nuclear Magnetic…
The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used RPMD treatment of gas-phase bimolecular…
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…
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…
We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…
Magnetization of a spin1/2 set is determined by means of their individual wave function. The theoretical treatment based on the fundamental axioms of quantum mechanics and solving explicitly Schr\"odinger equation gives the evolution of…
To fully understand, analyze, and determine the behavior of dynamical systems, it is crucial to identify their intrinsic modal coordinates. In nonlinear dynamical systems, this task is challenging as the modal transformation based on the…
A new scheme for numerical integration of motion for classical systems composed of rigid polyatomic molecules is proposed. The scheme is based on a matrix representation of the rotational degrees of freedom. The equations of motion are…
The exact formulation of the path integral centroid dynamics is extended to include composites of the position and momentum operators. We present the generalized centroid dynamics (GCD), which provides a basis to calculate Kubo-transformed…
Coherent manipulation of nuclear spins is a highly desirable tool for both quantum metrology and quantum computation. However, most of the current techniques to control nuclear spins lack of being fast impairing their robustness against…
High-fidelity multi-qubit initialization is vital for quantum simulation, quantum information processing (QIP), and quantum sensing. In diamond platforms, nuclear spin registers can be initialized through polarization transfer from a nearby…
We demonstrate the application of the Dynamic Mode Decomposition (DMD) for the diagnostic analysis of the nonlinear dynamics of a magnetized plasma in resistive magnetohydrodynamics. The DMD method is an ideal spatio-temporal matrix…
In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric…
It is well known that any cyclic solution of a spin 1/2 neutral particle moving in an arbitrary magnetic field has a nonadiabatic geometric phase proportional to the solid angle subtended by the trace of the spin. For neutral particles with…