First principles molecular dynamics methods that solve the electronic Schrodinger equation simultaneously with nuclear dynamics (classical or quantum mechanical) are a promising approach to atomistic modeling of chemistry. These methods can treat bond rearrangement and charge transfer without preconceptions. However, a major difficulty has been the computational expense of solving the electronic Schrodinger equation (colloquially known as “quantum chemistry”) at each time step. We summarize recent advances that focus on different kinds of sparsity and the use of graphical processing units to reduce the effort devoted to the quantum chemistry. One of the key lessons from these advances is that both the Coulomb operator and the electronic wavefunction are far less informative than was previously thought. The existence of fast electronic structure enables new applications, ranging from automated reaction discovery to electronic excited state dynamics in photosynthetic light harvesting complexes with thousands of atoms. We discuss some of these applications.
Todd Martinez, Department of Chemistry and The PULSE Institute, Stanford University
Event Details & Abstracts