University of North Dakota
The Asthana Group
We develop quantum computing algorithms, electronic-structure methods, and scientific software for challenging quantum chemistry problems.
Latest
Molecular excited states on quantum hardware
q-sc-EOM for accuracy, resource reduction, and error-mitigated hardware implementation.
FundingDOE ARPA-E QC3 collaboration
Quantum-classical ab initio co-simulation of unconventional superconductors with NREL and Infleqtion.
JoinGraduate and postdoctoral openings
Build methods at the intersection of quantum chemistry, quantum computing, and materials simulation.
Research
Problem 01
Strongly correlated metalloclusters and catalytic materials
FeMoco-like systems challenge quantum-chemistry methods through high-rank excitations and large Hilbert spaces.
Problem 02
Excited-state quantum chemistry
Spectroscopy and excited-state dynamics demand highly accurate excited states on challenging excited-state potential-energy surfaces.
Problem 03
Heavy-element quantum chemistry
Actinides and heavy-element compounds demand relativity, spin-orbit effects, strong correlation, and subtle bonding.