Related papers: Why do mixed quantum-classical methods describe sh…
Dynamic quantum phase transitions (DQPT) following quantum quenches exhibit singular behavior of the overlap between the initial and evolved states. Here we present a formalism to incorporate a geometric phase into quench dynamics of mixed…
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…
The rise of quantum information science has opened up a new venue for applications of the geometric phase (GP), as well as triggered new insights into its physical, mathematical, and conceptual nature. Here, we review this development by…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
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…
In this paper, we investigate coherent control of nonadiabatic dynamics at a conical intersection (CI) using engineered ultrafast laser pulses. Within a model vibronic system, we tailor pulse chirp and temporal profile and compute the…
Quantum Monte Carlo (QMC) methods have proven invaluable in condensed matter physics, particularly for studying ground states and thermal equilibrium properties of quantum Hamiltonians without a sign problem. Over the past decade,…
We consider the adiabatic quantum algorithm for systems with "no sign problem", such as the transverse field Ising mode, and analyze the equilibration time for quantum Monte Carlo (QMC) on these systems. We ask: if the spectral gap is only…
We show that a noncyclic phase of geometric origin has to be included in the approximate adiabatic wave function. The adiabatic noncyclic geometric phase for systems exhibiting a conical intersection as well as for an Aharonov-Bohm…
We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This…
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL {\bf 115}, 073001 (2015)] to show the role of the different terms in the algorithm in bringing about…
Non-Euclidean geometry has recently emerged as a powerful tool, offering new insights and applications in optical microcavities supporting Whispering Gallery Modes (WGMs). In this study, we extend the concept of polygonal microcavities to…
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models have been developed to understand cavity-modified…
Mixed Quantum Classical (MQC)-IVR is a recently introduced semiclassical framework that allows for selective quantization of the modes of a complex system. In the quantum limit, MQC reproduces the semiclassical Double Herman-Kluk IVR…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Geometric measure of entanglement and geometric phase have recently been used to analyze quantum phase transition in the XY spin chain. We unify these two approaches by showing that the geometric entanglement and the geometric phase are…
A single-loop scenario is proposed to realize nonadiabatic geometric quantum computation. Conventionally, a so-called multi-loop approach is used to remove the dynamical phase accumulated in the operation process for geometric quantum…