On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations

Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonali...

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Bibliographic Details
Main Authors: Orlando, R., De La Pierre, M, Zicovich-Wilson, C., Erba, A., Dovesi, R.
Format: Journal Article
Published: American Institute of Physics 2014
Subjects:
memory allocation
density matrix
Symmetry Adapted Crystalline Orbitals
CPU time
quantum-mechanical calculations
Fock matrix
CRYSTAL code
point symmetry
Online Access:http://hdl.handle.net/20.500.11937/30970

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