12 citations · 37 across the 6 of their papers we have counts for
8 papers
A partially linearized mapping approach to surface hopping (MASH-PLDM) for nonadiabatic dynamics and nonlinear spectroscopy
Jan Obermeier, Kasra Asnaashari, Jeremy O. Richardson
We derive a partially linearized version of the mapping approach to surface hopping (MASH) that provides a new method for simulating nonadiabatic dynamics in molecular systems. As…
Open quantum-classical systems: A hybrid MASH master equation
Kasra Asnaashari, Jeremy O. Richardson
We propose a method which combines the quantum-classical mapping approach to surface hopping (MASH) with the dissipative quantum dynamics of the Lindblad master equation. Like conv…
Time-reversible implementation of MASH for efficient nonadiabatic molecular dynamics
J. Amira Geuther, Kasra Asnaashari, Jeremy O. Richardson
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and…
A MASH simulation of the photoexcited dynamics of cyclobutanone
Joseph E. Lawrence, Imaad M. Ansari, Jonathan R. Mannouch +4
In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first…
General classification of qubit encodings in ultracold diatomic molecules
K. Asnaashari, R. V. Krems, T. V. Tscherbul
Owing to their rich internal structure and significant long-range interactions, ultracold molecules have been widely explored as carriers of quantum information. Several different…
Advantage of discrete variable representation in variational quantum eigensolvers for vibrational energy calculations
K. Asnaashari, D. Bondarenko, R. V. Krems
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes o…
Quantum annealing with pairs of molecules as qubits
K. Asnaashari, R. V. Krems
The rotational and fine structure of open-shell molecules in a electronic state gives rise to crossings between Zeeman states of different parity. These crossings become avoide…
Gradient domain machine learning with composite kernels: improving the accuracy of PES and force fields for large molecules
K. Asnaashari, R. V. Krems
The generalization accuracy of machine learning models of potential energy surfaces (PES) and force fields (FF) for large polyatomic molecules can be generally improved either by i…