Scalable Software Services for Life Science


About Ergo

Ergo, also known as ErgoSCF, is a quantum chemistry program for large-scale self-consistent field (SCF) calculations using the Hartree-Fock and Kohn-Sham density functional theory methods.

The development of the Ergo code has focused on algorithms for which the computational cost increases only linearly with the number of atoms. This means that Ergo can be used to efficiently compute the electronic structure for very large molecular systems. The algorithms implemented in Ergo include density matrix purification, multipole methods for the Coulomb problem, linear scaling computation of the Hartree-Fock exchange matrix, and linear scaling computation of the DFT exchange-correlation matrix directly in sparse form.

Further information, including a list of related publications, can be found on the Ergo project web page:

How to use Ergo

If you have never used Ergo we recommend that you start with the Quick Start guide.

If you are interested in running Ergo on multicore computers, HPC usage will help you efficiently utilize such resources.

HPC usage can also be valuable to IT personnel and administrators - there you can find information about installation and setup of Ergo.

Software developers may be interested in the Performance section where they can find information on debugging, profiling, analyzing and optimizing the source code.

Happy computing!