Related papers: Why do mixed quantum-classical methods describe sh…
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean…
Mixed quantum-classical dynamics is a set of methods often used to understand systems too complex to treat fully quantum mechanically. Many techniques exist for full quantum mechanical evolution on quantum computers, but mixed…
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…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
RHIC data have shown robust collective flows, including recent spectacular ``conical flow'' from quenched jets: that confirms that QGP above the critical line is in a strongly coupled regime. One way to study Non-Abelian classical strongly…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…
The geometric phase is a fundamental quantum mechanical phenomenon uniquely associated with conical intersections (CI) between potential energy surfaces and serves as a definitive signature of their presence. In this study, we propose a…
Simulating spontaneous structural rearrangements in macromolecules with classical Molecular Dynamics (MD) is an outstanding challenge. Conventional supercomputers can access time intervals up to tens of $\mu$s, while many key events occur…
Predictive theory to geometrically engineer devices and materials in continuum systems to have desired topological-like effects is developed here by bridging the gap between quantum and continuum mechanical descriptions. A platonic crystal,…
Nonadiabatic geometric phases are only dependent on the evolution path of a quantum system but independent of the evolution details, and therefore quantum computation based on nonadiabatic geometric phases is robust against control errors.…
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…
The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dynamical calculations are performed using the…
The geometric phase, originating from the cyclic evolution of a state, such as polarization on the Poincar\'e sphere, is typically measured through interferometric approaches that often include unwanted contributions from the dynamic phase.…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
In this article, we provide theoretical support for the use of geometric measures of nonclassicality as a general tool to identify quantum phase transitions. We argue that divergences in the susceptibility of any geometric measure of…
The geometric phases of a two-level atom interacting with non-Markovian environments are calculated and the non-Markovian effects on the geometric phases are discussed in this paper. Three kinds of methods that describe the non-Markovian…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
Coupled trajectory mixed quantum classical (CTMQC) dynamics is a rigorous approach to trajectory-based non-adiabatic dynamics, which has recently seen an improvement to energy conservation via the introduction of the CTMQC-E algorithm.…
The nonadiabatic geometric quantum computation may be achieved using coupled low-capacitance Josephson juctions. We show that the nonadiabtic effects as well as the adiabatic condition are very important for these systems. Moreover, we find…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…