Research
We are interested in a wide range of scientific problems. We don't believe in boundaries (of subjects/departments) in science. Some of our major research thrusts are:
Quantum chemistry on quantum computers
Quantum computers are expected to transform electronic structure calculations. How to take advantage of superposition and entanglement properties of qubits to achieve quantum advantage? We develop new algorithms and methods for molecular calculations on future quantum computers.
Accurate methods for molecular excited state
Accurate potential energy surface of excited state remain a challenge in computational chemistry. We develop theories and methods to accurately determine excited state potential energy surface for applications in molecular spectroscopy and excited state dynamics.
Material simulation using tools from quantum chemistry
We are interested in bringing together ideas from quantum chemistry and condensed matter physics to develop systematically improvable and quantitatively accurate material simulation tools.
Software for chemistry and quantum computing
We are developing software packages suitable for wide adoption for quantum chemistry calculations using quantum computers.