Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

This project focuses on the development and implementation of computational chemistry algorithms and high performance software applicable to 1-D, 2-D, and 3-D periodic solids based on conventional Gaussian atomic orbital basis sets and Hartree–Fock (HF) theory, second-order perturbation theory (MP2), and density functional theory (DFT). The resulting computer programs will provide computational methods that scale linearly with the size of the system being studied and will be useful in the study of the electronic structure and properties of extended solids, surfaces, and polymers.

Institutions Involved

• Rice University

Principal Investigator

Publications

Reports