37 citations · 88 across the 8 of their papers we have counts for
8 papers
On Performance and Limitations of Quantum Wave Packet Dynamics Simulated using NISQ Hardware
Tamila Kuanysheva, Jonathan Andrade-Plascencia, Jayakrushna Sahoo +2
We investigate one-dimensional quantum wave-packet dynamics using a grid-based encoding of the wave function onto qubit registers. Time evolution is implemented using a split opera…
Quantum Simulation of Molecular Dynamics Processes -- A Benchmark Study Using Classical Simulator and Present-Day Quantum Hardware
Tamila Kuanysheva, Brian Kendrick, Lukasz Cincio +1
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware av…
Mixed Quantum/Classical Theory (MQCT) Approach to the Dynamics of Molecule-Molecule Collisions in Complex Systems
Carolin Joy, Bikramaditya Mandal, Dulat Bostan +2
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in co…
Improved temperature dependence of rate coefficients for rotational state-to-state transitions in HO + HO collisions
Bikramaditya Mandal, Dmitri Babikov
Aim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in HO + HO collisions. The database includes 2…
Mixed Quantum/Classical Theory for Rotational Energy Exchange in Symmetric-Top-Rotor + Linear-Rotor Collisions and a Case Study of System
Carolin Joy, Bikramaditya Mandal, Dulat Bostan +1
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \…
Molecular Dynamics on Quantum Annealers
Igor Gayday, Dmitri Babikov, Alexander Teplukhin +5
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential…
On the role of rotation-vibration coupling in the spectra of ozone isotopomers
Igor Gayday, Alexander Teplukhin, Brian K. Kendrick +1
A theoretical framework and computer code are developed for accurate calculations of coupled rotational-vibrational states in triatomic molecules using hyper-spherical coordinates…
Calculation of molecular vibrational spectra on a quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Dmitri Babikov
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now…