Related papers: The Spin-MInt Algorithm: an Accurate and Symplecti…
A common strategy to simulate mixed quantum-classical dynamics is by propagating classical trajectories with mapping variables, often using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian or the related spin-mapping approach. When mapping…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account…
Atomic-scale modeling of magnetic materials requires precise treatment of coupled spin-lattice degrees of freedom (DOFs). Traditional spin-lattice dynamics (SLD), employing Newtonian equation for lattice evolution and the…
We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called spin-PLDM. Within a classical trajectory picture, partially linearized…
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…
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian…
The \textit{Spirit} framework is designed for atomic scale spin simulations of magnetic systems of arbitrary geometry and magnetic structure, providing a graphical user interface with powerful visualizations and an easy to use scripting…
We study symplectic numerical integration of mechanical systems with a Hamiltonian specified in non-canonical coordinates and its application to guiding-center motion of charged plasma particles in magnetic confinement devices. The…
In the previous paper [J. R. Mannouch and J. O. Richardson, J.~Chem.~Phys.~xxx, xxxxx (xxxx)] we derived a new partially linearized mapping-based classical-trajectory technique, called spin-PLDM. This method describes the dynamics…
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment [J. Chem. Phys. 151, 044119 (2019)] based on the well-known quantum equivalence between a two-level system…
A new symplectic time-reversible algorithm for numerical integration of the equations of motion in magnetic liquids is proposed. It is tested and applied to molecular dynamics simulations of a Heisenberg spin fluid. We show that the…
We present a non-canonically symplectic integration scheme tailored to numerically computing the post-Newtonian motion of a spinning black-hole binary. Using a splitting approach we combine the flows of orbital and spin contributions. In…
We suggest a numerical integration procedure for solving the equations of motion of certain classical spin systems which preserves the underlying symplectic structure of the phase space. Such symplectic integrators have been successfully…
This work is a sequel to our work "The Spin Density Matrix I: General Theory and Exact Master Equations" (eprint arXiv:0708.0644 [cond-mat]). Here we compare pure- and pseudo-spin dynamics using as an example a system of two quantum dots, a…
Predicting the behaviors of Hamiltonian systems has been drawing increasing attention in scientific machine learning. However, the vast majority of the literature was focused on predicting separable Hamiltonian systems with their kinematic…
We present a universal quantum Monte Carlo algorithm for simulating arbitrary high-spin (spin greater than 1/2) Hamiltonians, based on the recently developed permutation matrix representation (PMR) framework. Our approach extends a…
We present a symplectic integrator, based on the canonical midpoint rule, for classical spin systems in which each spin is a unit vector in $\mathbb{R}^3$. Unlike splitting methods, it is defined for all Hamiltonians, and is…
Lattice spin models in statistical physics are used to understand magnetism. Their Hamiltonians are a discrete form of a version of a Dirichlet energy, signifying a relationship to the Harmonic map heat flow equation. The Gibbs…
Most numerical integration algorithms are not designed specifically for Hamiltonian systems and do not respect their characteristic properties, which include the preservation of phase space volume with time. This can lead to spurious…