Related papers: A multi $k$-point nonadiabatic molecular dynamics …
Non-equilibrium molecular dynamics (NEMD) simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions to study the thermal energy transport across the junctions. Thermal conductance of the Au-SAM interfaces was calculated.…
The thermodynamics of mesoscopic systems driven by time-varying temperatures is crucial for understanding biological systems, designing nanoscale engines, and performing micro-particle cooling. In this work, we analyze an underdamped…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. Here we introduce a deterministic and time-reversible…
Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded to be essential. We develop a dynamic approach based upon the surface hopping…
Fast nonadiabatic control protocols known as shortcuts to adiabaticity have found a plethora of applications, but their use has been severely limited to speeding up the dynamics of isolated quantum systems. We introduce shortcuts for open…
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…
Recent experiments performed on cuprates and alkali-doped fullerides have demonstated that key signatures of superconductivity can be induced above the equilibrium critical temperature by optical modulation. These observations in disparate…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
DNA is an astonishing material that can be used as a molecular building block to construct periodic arrays and devices with nanoscale accuracy and precision. Here, we present simple bead-spring model of DNA nanostars having three, four and…
Using the isothermal molecular dynamics (MD), coalescence/sintering of Au nanoparticles (NPs) was simulated by employing the Nose-Hoover thermostat. The MD simulation was realized by using the well-known open program LAMMPS, its version for…
The physics of critical phenomena in a many-body system far from thermal equilibrium is an interesting and important issue to be addressed both experimentally and theoretically. The trapped cold atoms have been actively used as a clean and…
Adiabatic techniques offer some of the most promising tools to achieve high-fidelity control of the centre-of-mass degree of freedom of single atoms. As their main requirement is to follow an eigenstate of the system, constraints on timing…
On-chip demagnetization refrigeration has recently emerged as a powerful tool for reaching microkelvin electron temperatures in nanoscale structures. The relative importance of cooling on-chip and off-chip components and the thermal…
We propose a method to implement cavity QED and quantum information processing in high-Q cavities with a single trapped but non-localized atom. The system is beyond the Lamb-Dick limit due to the atomic thermal motion. Our method is based…