Atlas Research Group

Research Overview

The focus of our quantum information and quantum computing research is to develop novel methods for performing fast, accurate electronic structure calculations and dynamical simulations on quantum computers, by taking advantage of the quantum entanglement and open system physics intrinsic to these architectures.  Such co-design strategies offer the prospect of exceeding the performance and accuracy of state-of-the-art supercomputers in describing many-body effects and chemical bonding for molecular and materials systems. A major challenge is to develop algorithms that are robust to noise on the current generation of NISQ (noisy intermediate-scale quantum) computers.  Our approach is based on density functional theory (DFT), which provides a rigorous foundation for quantum mechanics based on 3D scalar fields, avoiding the need to compute the full many-electron wavefunction.  Our research involves exploring new methods for mapping open-system DFT constructs onto gate-based quantum computers, in order to develop improved electron correlation density functionals, as well as quantum-informed force fields for large-scale atomistic simulations.