Related papers: A multi $k$-point nonadiabatic molecular dynamics …
This paper presents a novel methodology for fast simulation and analysis of transient heat transfer. The proposed methodology is suitable for real-time applications owing to (i) establishing the solution method from the viewpoint of…
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 present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmon has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoretical modeling of dynamical reaction processes provides…
Droplet motion over a surface with wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics. GROMACS and Visual Molecular Dynamics (VMD) were used for simulation and intermittent…
We develop the theory describing the quantum coupled dynamics of the center-of-mass motion of a nanoparticle and an ensemble of ions co-trapped in a dual-frequency linear Paul trap. We first derive analytical expressions for the motional…
This paper is focused on the transient dynamics of an adiabatic nano-electromechanical system (NEMS), consisting of a nano-mechanical oscillator coupled to a quantum dot. By numerically solving the nonlinear stochastic differential equation…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
In this work we investigate the theory for three different uni-directional population transfer schemes in trapped multilevel systems which can be utilized to cool molecular ions. The approach we use exploits the laser-induced coupling…
In many quantum technologies adiabatic processes are used for coherent quantum state operations, offering inherent robustness to errors in the control parameters. The main limitation is the long operation time resulting from the requirement…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
Phase transitions are fundamental in nature. A small parameter change near a critical point leads to a qualitative change in system properties. Across a regular phase transition, the system remains in thermal equilibrium and, therefore,…
A multiscale numerical solver called the seamless-domain method (SDM) is used in linear heat conduction analysis of nonperiodic simulated fields. The practical feasibility of the SDM has been verified for use with periodic fields but has…
The effects of thermal fluctuations on the morphology of two-dimensional materials are hard to harness. We propose that a geometrically constrained graphene nanoribbon (GNR) can exhibit thermally activated snap-through transitions with a…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…