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
Advancing quantum chemistry, quantum computing, and scientific software for hard electronic-structure problems.

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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