TY - JOUR
T1 - Energy renormalization-group method for electronic structure of large systems
AU - Baer, Roi
AU - Head-Gordon, Martin
PY - 1998
Y1 - 1998
N2 - A renormalization-group method for electronic structure of large systems within a tight-binding framework is presented. A telescopic series of nested Hilbert spaces is constructed, having exponentially decreasing dimensions and electrons. The Hamiltonian matrices have exponentially converging energy ranges focusing to the Fermi level. The computational effort scales near linearly with system size even when the density matrix is highly nonlocal. This is illustrated by calculations on a model metal and a metallic finite carbon nanotube, for which standard linear scaling methods are inapplicable.
AB - A renormalization-group method for electronic structure of large systems within a tight-binding framework is presented. A telescopic series of nested Hilbert spaces is constructed, having exponentially decreasing dimensions and electrons. The Hamiltonian matrices have exponentially converging energy ranges focusing to the Fermi level. The computational effort scales near linearly with system size even when the density matrix is highly nonlocal. This is illustrated by calculations on a model metal and a metallic finite carbon nanotube, for which standard linear scaling methods are inapplicable.
UR - http://www.scopus.com/inward/record.url?scp=0001067557&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.58.15296
DO - 10.1103/PhysRevB.58.15296
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AN - SCOPUS:0001067557
SN - 1098-0121
VL - 58
SP - 15296
EP - 15299
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 23
ER -