Related papers: An Improved Ehrenfest Approach to Model Correlated…
Ehrenfest and Car-Parrinello molecular dynamics are computational alternatives to approximate Born-Oppenheimer molecular dynamics without solving the electron eigenvalue problem at each time-step. A non-trivial issue is to choose the…
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
We propose a mixed quantum-classical hydrodynamic framework to model short-time inertial effects in the non-adiabatic evolution of a quantum solute coupled to a classical polar solvent. Drawing upon the work of Burghardt and Bagchi [Chem.…
Due to a continuum of electronic states present in periodic systems, the description of molecular dynamics on surfaces poses a serious computational challenge. One of the most used families of approaches in these settings are friction…
The dynamics of quantum expectation values is considered in a geometric setting. First, expectation values of the canonical operators are shown to be equivariant momentum maps for the action of the Heisenberg group on quantum states. Then,…
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…
Processes involving ultrafast laser driven electron-phonon dynamics play a fundamental role in the response of quantum systems in a growing number of situations of interest, as evidenced by phenomena such as strongly driven phase…
Representation of classical dynamics by unitary transformations has been used to develop unified description of hybrid classical-quantum systems with particular type of interaction, and to formulate abstract systems interpolating between…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
We analytically demonstrate the emergence of surface non-Hermitian boundary contributions that appear in an extended form of the quantum Ehrenfest theorem and are crucial (although so far overlooked) in the calculation of optical matrix…
We consider the interaction dynamics of a classical oscillator and a quantum two-level system for different pure-dephasing Hamiltonians of the type $\widehat{H}(q,p)=H_C(q,p)\boldsymbol{1}+H_I(q,p)\widehat\sigma_z$. This type of systems…
Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity in the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we develop and contrast trajectory-based nonadiabatic dynamics…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
Quantum path interferences or resonances in multilevel dissipative quantum systems play an important and intriguing role in the transport processes of nanoscale systems. Many previous minimalistic models used to describe the quantum path…