相关论文: Which form of the molecular Hamiltonian is the mos…

Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…

We study low-energy dynamics generated by a two-dimensional two-state Jahn-Teller Hamiltonian in the vicinity of a conical intersection using quantum wavepacket and trajectories dynamics. Recently, these dynamics were studied by comparing…

Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…

Geometric integrators of the Schr\"{o}dinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement, but, unfortunately, is restricted to…

Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…

Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential…

We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…

Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In a companion paper [S. Choi and J. Van\'{\i}\v{c}ek, 2019], we presented numerical integrators of arbitrary-order of accuracy that…

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…

While it is well-known that every nearly-periodic Hamiltonian system possesses an adiabatic invariant, extant methods for computing terms in the adiabatic invariant series are inefficient. The most popular method involves the heavy…

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…

Application of the adiabatic model of quantum computation requires efficient encoding of the solution to computational problems into the lowest eigenstate of a Hamiltonian that supports universal adiabatic quantum computation. Experimental…

Quantum annealing (QA) is a promising approach for not only solving combinatorial optimization problems but also simulating quantum many-body systems such as those in condensed matter physics. However, non-adiabatic transitions constitute a…

The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…

We study the dynamics of non-adiabatic transitions in non-Hermitian multi-level parabolic models where the separations of the diabatic energies are quadratic function of time. The model Hamiltonian has been used to describe the…

Adiabatic $U(2)$ geometric phases are studied for arbitrary quantum systems with a three-dimensional Hilbert space. Necessary and sufficient conditions for the occurrence of the non-Abelian geometrical phases are obtained without actually…

We introduce a counter-diabatic approach for deriving Hamiltonians modeling superchargable quantum batteries (QBs). A necessary requirement for the supercharging process is the existence of multipartite interactions among the cells of the…

We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with…

The system undergoes adiabatic evolution when its population in the instantaneous eigenbasis of its time-dependent Hamiltonian changes only negligibly. Realization of such dynamics requires slow-enough changes of the parameters of the…

Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…