Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 18, Pages 1572-1585Publisher
WILEY
DOI: 10.1002/jcc.22987
Keywords
electronic structure; density-functional theory; Hardree-Fock; Compton scattering; electron momentum density; X-ray absorption; X-ray Raman Scattering; time-dependent density-junctional theory; completeness optimization
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Funding
- Jenny and Antti Wihuri foundation
- Academy of Finland through its Centers of Excellence [1127462]
- University of Helsinki [490064]
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ERKALE is a novel software program for computing X-ray properties, such as ground-state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at HartreeFock or density-functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange-correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes. (C) 2012 Wiley Periodicals, Inc.
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