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Cover Image, Volume 35, Issue 11
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23597
Subject(s) - cover (algebra) , supercell , thumbnail , fock space , cluster (spacecraft) , computer science , atomic orbital , image (mathematics) , similarity (geometry) , citation , coupled cluster , volume (thermodynamics) , point (geometry) , combinatorics , information retrieval , algorithm , physics , library science , mathematics , artificial intelligence , quantum mechanics , geometry , molecule , electron , mechanical engineering , engineering , telecommunications , radar , programming language
The ab initio cyclic cluster model is presented by Michael F. Peintinger and Thomas Bredow on page 839 (DOI: 10.1002/jcc.23550 ). The similarity between this Γ‐point and molecular approaches allows in principle the application of sophisticated post Hartree–Fock methods to solid‐state problems. The cover background shows the treatment of four‐center integrals of a periodic hydrogen chain within the Wigner–Seitz supercells of the atoms. The foreground shows the unit cell of this system. The results obtained by the conventional supercell model are fully reproduced, as shown by the crystalline orbitals of the H 8 cluster.