The aim of our research is to invent techniques that will enable us to elucidate the electronic structure of transition metal containing materials with partially filled d/f orbitals in the presence of strong non-adiabaticity and environmental fluctuations. Our work attempts to provide a molecular level understanding of phenomena that are of critical importance in heterogeneous catalysis, multiferroics for electronics, superconductivity and are even relevant in biology for bird navigation via magnetoreceptors and enzyme catalyzed redox reaction of small molecules.
To develop such methods we make use of three powerful paradigms from electronic structure theory:
1. Tensor decomposition/contraction, which has already given us density matrix renormalization group and low/linear scaling methods.
2. Quantum Monte Carlo, which has seen a significant revival due to the development of methods that work in the space of gaussian basis sets such as full configuration interaction quantum Monte Carlo and auxiliary field quantum Monte Carlo.
3. Quantum embedding theories, which are indispensable for describing inherently macroscopic processes such as symmetry breaking, collective excitation, and phase transitions.
The combination of these techniques can enable us to treat all the elements in the periodic table (not just organic chemistry) routinely; allow the quantum simulation of large proteins and engineering of new quantum materials from first principles. Although these methods will be broadly applicable, the systems of immediate interest are metalloenzymes and transition metal oxides.
