Related papers: Nonadiabatic nuclear dynamics of the ammonia catio…
A class of surface hopping algorithms is studied comparing two recent Landau-Zener (LZ) formulas for the probability of nonadiabatic transitions. One of the formulas requires a diabatic representation of the potential matrix while the other…
We present statistics of quantum jumps in the two-level system with landau-Zener Hamiltonian that undergoes a Markovian process. For the Landau-Zener model, which is successful in simulating adiabatic/non-adiabatic evolution and quantum…
We study the Landau-Zener (LZ) dynamics in a setup of two Rydberg atoms with time-dependent detuning, both linear and periodic, using both the exact numerical calculations as well as the method of adiabatic impulse approximation (AIA). By…
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Magnetically trapped neutral atoms can be cooled with the evaporation technique. This is typically done by using a radiofrequency (rf) field that adiabatically couples trapped and untrapped internal atomic states for atoms with kinetic…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
We study the Landau-Zener Problem for a decaying two-level-system described by a non-hermitean Hamiltonian, depending analytically on time. Use of a super-adiabatic basis allows to calculate the non-adiabatic transition probability P in the…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
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…
We examine the adiabatic preparation of spatially-ordered Rydberg excitations of atoms in finite one-dimensional lattices by frequency-chirped laser pulses, as realized in a number of recent experiments simulating quantum Ising model. Our…
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…
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…
The Landau-Zener transition is a fundamental concept for dynamical quantum systems and has been studied in numerous fields of physics. Here we present a classical mechanical model system exhibiting analogous behaviour using two inversely…
We consider an inhomogeneous quantum phase transition across a multicritical point of the XY quantum spin chain. This is an example of a Lifshitz transition with a dynamical exponent z = 2. Just like in the case z = 1 considered in New J.…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This mapping approach to surface hopping (MASH) propagates the…
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…
Quantum computation by the adiabatic theorem requires a slowly varying Hamiltonian with respect to the spectral gap. We show that the Landau-Zener-St\"uckelberg oscillation phenomenon, that naturally occurs in quantum two level systems…