相关论文: Surface Hopping Dynamics Including Intersystem Cro…
The present paper reports on results of quantum dynamics calculations for Stark-chirp rapid-adiabatic passage (SCRAP) in two-level systems with electric fields computed with the optimal control theory. The Pontryagin maximum principle is…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
Accurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) algorithm rigorously derived from the orbital quantum classical…
We present a preliminary surface-hopping approach for modeling intersystem crossing (ISC) dynamics between four electronic states: one singlet and one (triply degenerate) triplet. In order to incorporate all Berry force effects, the…
This paper presents a fast algorithm for computing transport properties of two-dimensional Dirac operators with linear domain walls, which model the macroscopic behavior of the robust and asymmetric transport observed at an interface…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
We describe combinatorial approaches to the question of whether families of real matrices admit pairs of nonreal eigenvalues passing through the imaginary axis. When the matrices arise as Jacobian matrices in the study of dynamical systems,…
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of excited states in molecules with unpaired…
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a…
Chaotic hyperbolic dynamical systems enjoy a surprising degree of rigidity, a fact which is well known in the mathematics community but perhaps less so in theoretical physics circles. Low-dimensional hyperbolic systems are either conjugate…
We investigate the effect of sliding motion of layers in Moir\'e heterostructures on the electronic state. We show that the sliding Moir\'e heterostructure can generate nontrivial topology characterized by the first and second Chern number…
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…
When a quantum system is driven adiabatically through a parametric cycle in a degenerate Hilbert space, the state would acquire a non-Abelian geometric phase, which is stable and forms the foundation for holonomic quantum computation (HQC).…
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy…
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the Surface Hopping including ARbitrary Couplings (Sharc) method, intersystem crossing processes…
Materials with non-trivial topology in their electronic structures enforce the existence of helical Dirac fermionic surface states. We discovered emergent topological phases in the stacked structures of topological insulator and band…
We report the development and benchmark of multireference algebraic diagrammatic construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption spectra (XAS). Our work features an implementation that…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…