Related papers: Relation of centroid molecular dynamics and ring-p…
A Molecular Dynamics (MD) parallel to the Control Volume (CV) formulation of fluid mechanics is developed by integrating the formulas of Irving and Kirkwood, J. Chem. Phys. 18, 817 (1950) over a finite cubic volume of molecular dimensions.…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
The spin dynamics of a trimer with Dzyaloshinsky-Moriya (DM) interaction are investigated within a unified Hamiltonian framework that connects quantum-mechanical and semiclassical descriptions. The interpolation between the two regimes is…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
We present a general method by which linear quantum Hamiltonian dynamics with exponentially many degrees of freedom is replaced by approximate classical nonlinear dynamics with the number of degrees of freedom (phase space dimensionality)…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
We extend the static theory of disorder-induced exponential decay of the averaged Green function of a quantum charged particle in a classical one-component plasma to the dynamic regime by incorporating the temporal evolution of the ionic…
In this thesis I generalize Ring Polymer Molecular Dynamics (RPMD) rate theory to electronically non-adiabatic systems, followed by application to two one-dimensional curve crossing models and a multidimensional spin-boson model.
We introduce a machine-learning-based coarse-grained molecular dynamics (CGMD) model that faithfully retains the many-body nature of the inter-molecular dissipative interactions. Unlike common empirical CG models, the present model is…
Antisymmetrized molecular dynamics (AMD) with quantum branching processes is reformulated so that it can be applicable to the collisions of heavy nuclei such as Au + Au multifragmentation reactions. The quantum branching process due to the…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
A quantum system can be driven by either sinusoidal, rectangular, or noisy signals. In the literature, these regimes are referred to as Landau-Zener-Stuckelberg-Majorana (LZSM) interferometry, latching modulation, and motional averaging,…
Many approaches to three-dimensional constrained macromolecular chains at thermal equilibrium, at about room temperatures, are based upon constrained Classical Hamiltonian Dynamics (cCHDa). Quantum-mechanical approaches (QMa) have also been…
We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…
We consider here, a two-atom system is uniformly moving through a circular ring at an ultra-relativistic speed and weakly interacting with common external fields. The vacuum fluctuations of the quantum fields generate the entanglement…
The scheme of using the Chern-Simons action to regularize the gravitational Hamiltonian constraint is extended to including the Lorentzian term in the $k=0$ cosmological model. The Euclidean term and the Lorenzian term are thus regularized…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for…