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).

Reports

• 2004 Annual Update: Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

 
• 2003 Annual Update: Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions