Dmitri Babikov
Marquette University, WI·Chemistry
Molecules follow the rules of quantum mechanics, and simulating quantum systems at the level of atoms is one of the long-imagined uses of quantum computers. Most quantum-computing chemistry so far calculates electronic structure, the arrangement of a molecule's electrons.
- Fields
Chemistry
Physics
Computer Science
- Topics
quantum computing
quantum annealing
D-Wave
- Grants
- 1 known grant, through Sep 2027
What they work on
- Develop the Quantum Annealer Eigensolver (QAE), an algorithm for D-Wave quantum annealers, to calculate rotational-vibrational spectra of molecules and describe chemical reactivity.
- Run time-dependent quantum molecular dynamics simulations on a quantum annealer using a quantum differential equations (QDE) algorithm, applied to molecule-plus-surface phenomena.
- Study theoretically how phase effects and external fields can coherently manipulate the vibrational and rotational levels of molecules, toward possible molecular qubits.
- Model interaction and energy transfer between polar molecules, and how external fields could be used to interrogate these interactions.
More about the research
Another essential part of chemical modeling is molecular dynamics: following how atoms move through time and space, for example along a reaction path. Such simulations help guide and interpret experiments and can explore conditions beyond experimental reach. The team is among the first to run molecular dynamics simulations on actual quantum hardware: the D-Wave quantum annealer, a type of quantum computer with more qubits than current gate-based machines.
Why it matters
The project tests whether quantum computers can carry out molecular dynamics simulations, a widely used tool for guiding and analyzing chemistry experiments. If successful, it could expand what researchers can simulate about how molecules move and react. Its studies of controlled molecular states could inform the development of molecular qubits, and its internships train students for quantum information science.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Closest labs
Shaul Mukamel
University of California-Irvine, CA·Chemistry
Develop models and computational tools to predict and interpret spectroscopy signals made with entangled photons, combining electronic structure and quantum dynamics simulations.
Philip Shushkov
Indiana University, IN·Chemistry·Early-career
Develop a finite-temperature density-matrix coupled-cluster method for spin ensembles and use it to study decoherence in interacting molecular qubit ensembles with varied dimensionality and disorder, and in periodically driven ensembles.
Fei Li
George Mason University, VA·Computer Science
Develop quantum algorithms for clustering cells and comparing them across biological conditions by recasting these tasks as quadratic unconstrained binary optimization (QUBO) problems solved with quantum annealing on D-Wave machines.
The school
Marquette University: 4 labs on PI Pages, $49M a year on research, 69 research doctorates a year.
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