Related papers: Regularized Born-Oppenheimer molecular dynamics
In molecular systems containing conical intersections (CIs), a nontrivial geometric phase (GP) appears in the nuclear and electronic wave-functions in the adiabatic representation. We study GP effects in nuclear dynamics of an N-dimensional…
The physics of a quantum dot with electron-electron interactions is well captured by the so called "Universal Hamiltonian" if the dimensionless conductance of the dot is much higher than unity. Within this scheme interactions are…
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…
The thawed Gaussian Ehrenfest dynamics is a single-trajectory method that partially includes both nuclear quantum and electronically nonadiabatic effects by combining the thawed Gaussian wavepacket dynamics with Ehrenfest dynamics. First,…
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…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
For a variety of superconducting qubits, tunable interactions are achieved through mutual inductive coupling to a coupler circuit containing a nonlinear Josephson element. In this paper we derive the general interaction mediated by such a…
The fast forward scheme of adiabatic quantum dynamics is applied to finite regular spin clusters with various geometries and the nature of driving interactions is elucidated. The fast forward is the quasi-adiabatic dynamics guaranteed by…
Non-adiabatic dynamics and conical intersections play a central role in the chemistry of most polyatomic molecules, ranging from isomerization to heterocyclic ring opening and avoided photo-damage of DNA. Studying the underpinning…
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
We study static, spherically symmetric black holes supported by Euler-Heisenberg theory of electrodynamics and coupled to two different modified theories of gravity. Such theories are the quadratic $f(R)$ model and Eddington-inspired…
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…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
By going beyond the Born-Oppenheimer approximation and treating the non-adiabatic coupling terms (NACTs) as equivalent to a frictional force in a molecular system, the classical equations of motion are solved for a test case of H3+. Using…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
The Adler equation is a well-known one-dimensional model describing phase locking and synchronization. Motivated by recent experiments using optomechanical oscillators, we extend the model to include overtone-synthesized sinusoidal coupling…
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work we calculate the…
We explore the effects of spin-orbit coupling on nuclear wave packet motion near an out-of-equilibrium molecular junction, where nonzero Berry curvature emerges as the antisymmetric part of the electronic friction tensor. The existence of…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…