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A hybrid approach to Fermi operator expansion

Abstract:

In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this scheme. The original complex-valued formalism is turned into a purely real one. In addition, we use Chebyshev polynomials expansion and fast summation techniques. This drastically reduces the scaling of the algorithm with the width of the Hamiltonian spectrum, w...

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Publisher copy:
10.1063/1.3225396

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
CMSE More from this journal
Volume:
2
Pages:
1148
Publication date:
2008-09-12
DOI:
EISSN:
1551-7616
ISSN:
0094-243X
Language:
English
Keywords:
Pubs id:
pubs:321971
UUID:
uuid:e73f5574-f4f1-4567-851b-f0ea2df42c91
Local pid:
pubs:321971
Source identifiers:
321971
Deposit date:
2012-12-20

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