Add to ORKGAbstract We present a review of rigorous mathematical results about nonadiabatic transitions in molecular systems that are associated with avoided crossings of electron energy level surfaces. We then present a novel numerical technique for studying these transitions that is based on expansions in semiclassical wavepackets
Simulating chemical dynamics going beyond the adiabatic approximation can be challenging. Due to the...
After photoexcitation, molecules can follow many different paths for electronic relaxation. Of these...
Avoided crossings and conical intersections of adiabatic potential energy surfaces are considered. D...
Abstract. We investigate the transition of a quantum wave-packet through a one-dimensional avoided c...
Summary. Energy level crossings are the landmarks that separate classical from quantum mechanical mo...
Understanding the quantum dynamics for transitions through actual or avoided crossings of electronic...
The nonadiabatic couplings which arise when two potential energy surfaces of a polyatomic molecule g...
Two families of avoided crossings exist: (a) geometry-dependent, and (b) model-dependent. They are c...
International audienceThe choice of the electronic representation in on-the-fly quantum dynamics is ...
The article introduces a robust algorithm for the computation of minimum energy paths transiting alo...
We study the dynamics of a molecule’s nuclear wave function near an avoided crossing of two electron...
In the case of one nuclear degree of freedom, we derive an explicit formula for the nuclear wave fun...
After photoexcitation, molecules can follow many different paths for electronic relaxation. Of these...
Abstract. We Eonsider the energy levels of a generic quantum mechanical system with Hamiltonian H de...
The question of how to describe the crossing of molecular electronic states is one of the most chall...
Simulating chemical dynamics going beyond the adiabatic approximation can be challenging. Due to the...
After photoexcitation, molecules can follow many different paths for electronic relaxation. Of these...
Avoided crossings and conical intersections of adiabatic potential energy surfaces are considered. D...
Abstract. We investigate the transition of a quantum wave-packet through a one-dimensional avoided c...
Summary. Energy level crossings are the landmarks that separate classical from quantum mechanical mo...
Understanding the quantum dynamics for transitions through actual or avoided crossings of electronic...
The nonadiabatic couplings which arise when two potential energy surfaces of a polyatomic molecule g...
Two families of avoided crossings exist: (a) geometry-dependent, and (b) model-dependent. They are c...
International audienceThe choice of the electronic representation in on-the-fly quantum dynamics is ...
The article introduces a robust algorithm for the computation of minimum energy paths transiting alo...
We study the dynamics of a molecule’s nuclear wave function near an avoided crossing of two electron...
In the case of one nuclear degree of freedom, we derive an explicit formula for the nuclear wave fun...
After photoexcitation, molecules can follow many different paths for electronic relaxation. Of these...
Abstract. We Eonsider the energy levels of a generic quantum mechanical system with Hamiltonian H de...
The question of how to describe the crossing of molecular electronic states is one of the most chall...
Simulating chemical dynamics going beyond the adiabatic approximation can be challenging. Due to the...
After photoexcitation, molecules can follow many different paths for electronic relaxation. Of these...
Avoided crossings and conical intersections of adiabatic potential energy surfaces are considered. D...