相关论文: A mapping approach to surface hopping

We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and same electronic…

This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…

A single-loop scenario is proposed to realize nonadiabatic geometric quantum computation. Conventionally, a so-called multi-loop approach is used to remove the dynamical phase accumulated in the operation process for geometric quantum…

We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…

We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the strategy which allows us to propose a robust surface hopping…

We study a number of filtering schemes for the reduction of the statistical error in non-adiabatic calculations by means of the quantum-classical Liouville equation. In particular, we focus on a scheme based on setting a threshold value on…

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 develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…

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…

In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…

We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…

A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…

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…

We study the process of nonlinear stimulated Raman adiabatic passage within a classical mean-fieldframework. Depending on the sign of interaction, the breakdown of adiabaticity in the interactingnonintegrable system is not related to…

Bunching and meandering instability of steps at the 4H-SiC(0001) surface is studied by the kinetic Monte Carlo simulation method. Change in the character of step instability is analyzed for different rates of particle jumps towards step. In…

We propose a quantum Monte Carlo (QMC) algorithm for non-equilibrium dynamics in a system with a parameter varying as a function of time. The method is based on successive applications of an evolving Hamiltonian to an initial state and…

We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…

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…

Systems in contact with an environment provide a ubiquitous challenge in quantum dynamics. Many fascinating phenomena can arise if the coupling is strong, leading to non-Markovian dynamics of the system, or collective, where the environment…

We propose an 'automatic' approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by considering the trajectory similarity and the configuration…