University of North Dakota

The Asthana Group

We develop quantum computing algorithms, electronic-structure methods, and scientific software for challenging quantum chemistry problems.

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Asthana Group members at the University of North Dakota
Quantum chemistry and quantum computing.

Research

Structure of the FeMo cofactor in nitrogenase Problem 01

Strongly correlated metalloclusters and catalytic materials

FeMoco-like systems challenge quantum-chemistry methods through high-rank excitations and large Hilbert spaces.

 Excited-state potential energy surfaces Problem 02

Excited-state quantum chemistry

Spectroscopy and excited-state dynamics demand highly accurate excited states on challenging excited-state potential-energy surfaces.

 Shapes of f orbitals relevant to heavy-element chemistry Problem 03

Heavy-element quantum chemistry

Actinides and heavy-element compounds demand relativity, spin-orbit effects, strong correlation, and subtle bonding.

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Supported research

Funded projects

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Publications and software

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