Dr. Dmitri Babikov, professor and Pfletschinger-Habermann Distinguished Chair of Chemistry in the Klingler College of Arts and Sciences, has received an $800,000 grant from the National Science Foundation to study quantum architecture uses in chemical and molecular simulations.
The main scientific goal of this research award will be to learn how the quantum architectures can be employed for the simulation of molecular dynamics component pertaining to any computational chemistry problem, with possible future applications in chemical dynamics, material science and drug design.
“Both quantum annealers (such as D-Wave) and the gate-based quantum computers (such as IBM Q) can be employed for the simulation of molecular dynamics component pertaining to any computational chemistry problem,” Babikov said. “Our team was among the first to run molecular dynamics simulations on actual quantum hardware and we plan to develop a family of hybrid algorithms and implement such calculations on the actual quantum hardware. The goal is to carry out the quantum molecular dynamics modelling within a time-dependent framework, using quantum analogues of such methods as quantum trajectory, path-integral method, and the mixed quantum/classical theory.”
This grant was awarded through NSF’s Expanding Capacity in Quantum Information Science and Engineering (ExpandQISE) program. The ExpandQISE program aims to increase research capacity and broaden participation in Quantum Information Science and Engineering (QISE) and related disciplines through the creation of a diversified investment portfolio in research and education that will lead to scientific and engineering breakthroughs, while securing a talent pipeline in a field where workforce needs of industry, government and academia continue to outgrow the available talent.
Babikov is joined on the project by Dr. Brian Kendrick, research scientist at Los Alamos National Laboratory.
“This is an exciting funding opportunity for Dr. Babikov to continue his cutting-edge research into quantum architecture,” said Dr. Heidi Bostic, dean of the Klingler College of Arts and Sciences. “He and Dr. Kendrick will also have the opportunity to drastically expand educational opportunities for our students in quantum computing with the development of the first introductory courses in this area at Marquette, as well as unique learning experience offered with this partnership at Los Alamos National Laboratory. Dr. Babikov exemplifies our college’s excellence in cross-disciplinary work.”
Babikov and Kendrick intend to carry out research within three parallel initiatives:
- The development and applications of Quantum Annealer Eigensolver for the practical simulation of several quantum molecular dynamics phenomena, using present-day quantum annealing hardware, such as the D-Wave Advantage
- Carrying out Quantum Molecular Dynamics Simulations on Quantum Hardware within the time-dependent framework, using a new algorithm for propagation of the differential equations of motion on quantum annealers
- The study of quantum properties and coherent control of molecular eigenstates with the focus on quantum information science and engineering applications
NSF’s ExpandQISE program helps build and maintain a close connection between new efforts and existing impactful work in research, research training, education, outreach, and broadening participation done at the existing QISE Centers. In keeping with the NSF goal of increasing the participation of all members of society in the scientific enterprise, institutions from EPSCoR jurisdictions, and institutions at which more than 50% of enrolled students come from groups that are currently underrepresented in the sciences, such as minority-serving institutions, are especially encouraged to apply.