Ergo: An open-source program for linear-scaling electronic structure calculations
Ergo is a C++ program for all-electron Hartree–Fock and Kohn–Sham density functional theory electronic structure calculations using Gaussian basis sets. The program uses algorithms for which the computational cost increases linearly with system size for all parts of the calculation, including comput...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2018-01-01
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| Series: | SoftwareX |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352711018300402 |