Related papers: A Phase-Space Semiclassical Approach for Modeling …

This article deals with non-adiabatic processes (i.e. processes excluded by the adiabatic theorem) from the geometrical (group-theoretical) point of view. An approximated formula for the probabilities of the non-adiabatic transitions is…

Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…

By using the effective Hamiltonian approach, we present a self-consistent framework for the analysis of geometric phases and dynamically stable decoherence-free subspaces in open systems. Comparisons to the earlier works are made. This…

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…

We propose a simple construction of shortcuts to adiabaticity tracking instantaneous stationary states in classical spin systems without knowing tracked stationary states. In our construction, control fields of counter-diabatic driving are…

We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…

Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-standing problem of these methods is their lack of detailed…

We introduce an alternative way to derive the generalized form of the master equation recently presented by J. P. Pekola et al. [Phys. Rev. Lett. 105, 030401 (2010)] for an adiabatically steered two-level quantum system interacting with a…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…

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…

A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…

Quantum many-body phases offer unique properties and emergent phenomena, making them an active area of research. A promising approach for their experimental realization in model systems is to adiabatically follow the ground state of a…

Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…

Fewest-switches surface hopping is studied in the context of quantum-classical Liouville dynamics. Both approaches are mixed quantum-classical theories that provide a way to describe and simulate the nonadiabatic quantum dynamics of…

In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…

Motivated by the $\Omega$-spectrum proposal of unique gapped ground states by Kitaev, we study adiabatic cycles in gapped quantum spin systems from various perspectives. We give a few exactly solvable models in one and two spatial…

The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…

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…

We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called spin-PLDM. Within a classical trajectory picture, partially linearized…

We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…