Related papers: Non-Adiabatic Dynamics around a Conical Intersecti…
We generalise the celebrated semiclassical wavepacket approach from the adiabatic to the non-adiabatic regime. A unified description covering both of these regimes is particularly desired for systems with spatially varying band structures…
We present an approach for eliminating the gauge freedom for derivative couplings in nonadiabatic dynamics in the presence of geometric phase effects. This approach relies on a bottom-up construction of a parametric quantum Hamiltonian in…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
A time-dependent no-recrossing dividing surface is shown to lead to a new criterion for identifying reactive trajectories well before they are evolved to infinite time. Numerical dynamics simulations of a dissipative anharmonic…
We consider a basic model of the lossless interaction between a moving two-level atom and a standing-wave single-mode laser field. Classical treatment of the translational atomic motion provides the semiclassical Hamilton-Schrodinger…
Non-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic transitions occur. Identifying the nuclear degrees of freedom…
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…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
This work treats few-body systems consisting of neutrons interacting with a $^{4}{\mathrm{He}}$ nucleus. The adiabatic hyperspherical representation is utilized to solve the $N$-body Schr$\ddot{\mathrm{o}}$dinger equation for the three- and…
We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential. The Hamiltonian considered consists of (i) the effective on-site interaction U and (ii) the intersite…
The Wigner phase space formulation of quantum mechanics is a complete framework for quantum dynamic calculations that elegantly highlights connections with classical dynamics. In this series of two articles, building upon previous efforts,…
We discuss the emergence of an effective low-energy theory for the real-time dynamics of two classical impurity spins within the framework of a prototypical and purely classical model of indirect magnetic exchange: Two classical impurity…
Adiabatic quantum computation employs a slow change of a time-dependent control function (or functions) to interpolate between an initial and final Hamiltonian, which helps to keep the system in the instantaneous ground state. When the…
At present, several models for quantum computation have been proposed. Adiabatic quantum computation scheme particularly offers this possibility and is based on a slow enough time evolution of the system, where no transitions take place. In…
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…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulations. The method proceeds by separating phase space into…
Electronic wave-functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum…
The dynamics of a periodically driven system whose time evolution is governed by the Schr\"{o}dinger equation with non-Hermitian Hamiltonians can be perfectly stable. This finding was only obtained very recently and will be enhanced by many…