Ergo

Quantum chemistry program for large-scale atomic calculations

Ergo is a quantum chemistry program for large-scale self-consistent field calculations.

Key features of the Ergo program

• Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory.
• Written in C++.
• Uses Gaussian basis sets.
• Both core and valence electrons are included in the calculations.
• Both restricted and unrestricted models are implemented for energy calculations.
• Implements a broad range of both pure and hybrid Kohn-Sham density functionals.
• Employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening.
• Linear scaling is achieved not only in terms of CPU usage but also memory utilization.
• The time consuming parts of the code are currently parallelized using the shared-memory paradigm.