# Nonadiabatic quantum dynamics without potential energy surfaces

@article{Albareda2019NonadiabaticQD, title={Nonadiabatic quantum dynamics without potential energy surfaces}, author={Guillermo Albareda and Aaron Kelly and {\'A}ngel Rubio}, journal={Physical Review Materials}, year={2019} }

We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with this formally exact approach, we develop a stochastic wavefunction ansatz using a set of interacting conditional wavefunctions as a basis. We show that this technique achieves quantitative accuracy for a photo-excited proton-coupled electron transfer problem…

## 10 Citations

### Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics.

- PhysicsJournal of chemical theory and computation
- 2021

This work forms a variational wave function ansatz based on a set of conditional wave function slices and demonstrates its accuracy by determining the structural and time-dependent response properties of the hydrogen molecule.

### Mixed Quantum-Classical Dynamics in Cavity Quantum Electrodynamics

- Physics
- 2020

Considering the ultimate limit of molecules interacting with a few photons, the classical description of the electromagnetic field does not suffice anymore and the quantum nature of light needs to be…

### Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics

- PhysicsPhysical Review A
- 2019

We describe vacuum fluctuations and photon-field correlations in interacting quantum mechanical light-matter systems, by generalizing the application of mixed quantum-classical dynamics techniques.…

### Stochastic Schrödinger Equations and Conditional States: A General Non-Markovian Quantum Electron Transport Simulator for THz Electronics

- PhysicsEntropy
- 2019

A time-dependent quantum Monte Carlo algorithm is presented to describe electron transport in open quantum systems under general (Markovian or non- Markovian) conditions and makes the most of trajectory-based and wavefunction methods.

### Non-adiabatic quantum dynamics without potential energy surfaces based on second-quantized electrons: Application within the framework of the MCTDH method.

- PhysicsThe Journal of chemical physics
- 2020

An outlook of possible application domains where the first principles quantum formalism might outperform the usual approach, for example, in situations that combine a strong static correlation of the electrons with non-adiabatic electronic-nuclear effects.

### Simulating Vibronic Spectra without Born–Oppenheimer Surfaces

- PhysicsThe journal of physical chemistry letters
- 2021

The performance of mean-field and beyond-mean-field dynamics techniques for the H2 molecule in one dimension are demonstrated, in the later case capturing the vibronic structure quite accurately, including quantum Franck–Condon effects.

### Different flavors of nonadiabatic molecular dynamics

- Physics, ChemistryWIREs Computational Molecular Science
- 2019

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of molecules and their reactivity, partly because it introduces a somewhat simplified representation of the molecular…

### Quantum equilibration of the double-proton transfer in a model system porphine.

- PhysicsPhysical chemistry chemical physics : PCCP
- 2020

This work considers here the equilibration of a two-dimensional molecular model system describing the double proton transfer reaction in porphine, and shows that equilibation indeed takes place very rapidly for initial states induced by pump-dump laser pulse control with energies well above the synchronous barrier.

### Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry.

- Physics, ChemistryThe Journal of chemical physics
- 2020

A first principles framework to calculate polaritonic excited-state potential-energy surfaces, transition dipole moments, and transition densities for strongly coupled light-matter systems and shows how strong coupling can be exploited to alter photochemical reaction pathways by influencing avoided crossings with tuning of the cavity frequency and coupling strength.

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