Videos

Eugene De Prince - Lower Bounds in Quantum Chemistry - IPAM at UCLA

Presenter
March 31, 2025
Abstract
Recorded 31 March 2025. Eugene De Prince of Florida State University presents "Lower Bounds in Quantum Chemistry" at IPAM's Optimal Transport for Density Operators: Theory and Numerics Workshop. Abstract: Any electronic Hamiltonian can be decomposed into a sum of squares (SOS) of products of fermionic creation and annihilation operators plus a constant shift. The constant shift is a lower-bound to the ground-state energy of the Hamiltonian, and a tighter lower-bound can be obtained as the pool of fermionic operators becomes more complete. The SOS decomposition problem is a complement to a more well-known approach in quantum chemistry based on the variational optimization of the two-electron reduced density matrix (2RDM). In this approach, the 2RDM is optimized subject to a set of ensemble N-representability conditions, and, as the set of conditions becomes more complete, the trace of the 2RDM against the Hamiltonian approaches the full configuration interaction energy from below. In this talk, I will discuss the similarities and differences between the SOS and variational 2RDM approaches. Learn more online at: https://www.ipam.ucla.edu/programs/workshops/workshop-i-optimal-transport-for-density-operators-theory-and-numerics/?tab=schedule