Related papers: Nonadiabatic semiclassical dynamics in the mixed q…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
We describe a path-integral molecular dynamics implementation of our recently developed golden-rule quantum transition-state theory (GR-QTST). The method is applied to compute the reaction rate in various models of electron transfer and…
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions in the adiabatic representation. Popular mixed…
Choosing an appropriate representation of the molecular Hamiltonian is one of the challenges faced by simulations of the nonadiabatic quantum dynamics around a conical intersection. The adiabatic, exact quasidiabatic, and strictly diabatic…
We describe tensor network algorithms to optimize quantum circuits for adiabatic quantum computing. To suppress diabatic transitions, we include counterdiabatic driving in the optimization and utilize variational matrix product operators to…
The theoretical analysis of the Adiabatic Quantum Computation protocol presents several challenges resulting from the difficulty of simulating, with classical resources, the unitary dynamics of a large quantum device. We present here a…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
We propose a new simple and natural algorithm for learning the optimal Q-value function of a discounted-cost Markov Decision Process (MDP) when the transition kernels are unknown. Unlike the classical learning algorithms for MDPs, such as…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We propose digitized-counterdiabatic quantum optimization (DCQO) to achieve polynomial enhancement over adiabatic quantum optimization for the general Ising spin-glass model, which includes the whole class of combinatorial optimization…
We present two multistate ring polymer instanton (RPI) formulations, both obtained from an exact path integral representation of the quantum canonical partition function for multistate systems. The two RPIs differ in their treatment of the…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
The supervised machine learning (ML) approach is applied to realize the trajectory-based nonadiabatic dynamics within the framework of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (MM-SQC).…
Simulating quantum dynamics is one of the central applications of quantum computing. For Hamiltonians written as a sum of many terms, deterministic Trotter--Suzuki product formulas can require applying a large number of term-wise evolutions…
Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a…
In this article, we propose a Frozen Gaussian Sampling (FGS) algorithm for simulating nonadiabatic quantum dynamics at metal surfaces with a continuous spectrum. This method consists of a Monte-Carlo algorithm for sampling the initial wave…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…