Related papers: Nonadiabatic Field: A Conceptually Novel Approach …
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 (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…
We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full…
The geometric phase stands as a foundational concept in quantum physics, revealing deep connections between geometric structures and quantum dynamical evolution. Unlike dynamical phases, geometric phases exhibit intrinsic resilience to…
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…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Nonadiabatic holonomic quantum computation has received increasing attention due to the merits of both robustness against control errors and high-speed implementation. A crucial step in realizing nonadiabatic holonomic quantum computation…
The force exerted by the electrons on the nuclei of a current-carrying molecular junction can be manipulated to engineer nanoscale mechanical systems. In the adiabatic regime a peculiarity of these forces is negative friction, responsible…
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…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…
We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
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…