Linear scaling electronic structure calculations with numerical atomic basis set

We discuss in this review recent progress, especially by our group, on linear scaling algorithms for electronic structure calculations with numerical atomic basis sets. The principles of the construction of numerical basis sets and the Hamiltonian are introduced first. Then we discuss how to solve t...

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Published inInternational reviews in physical chemistry Vol. 29; no. 4; pp. 665 - 691
Main Authors Shang, Honghui, Xiang, Hongjun, Li, Zhenyu, Yang, Jinlong
Format Journal Article
LanguageEnglish
Published Abingdon Taylor & Francis Group 01.10.2010
Taylor & Francis Ltd
Subjects
Algorithms
Atomic physics
Atomic structure
Construction
DFT
Electric properties
Electronic properties
Electronic structure
electronic structure calculations
Electrons
Hartree-Fock
linear scaling algorithms
Mathematical analysis
Numerical analysis
numerical atomic basis sets
Physical chemistry
purification algorithms
response theory
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Summary:We discuss in this review recent progress, especially by our group, on linear scaling algorithms for electronic structure calculations with numerical atomic basis sets. The principles of the construction of numerical basis sets and the Hamiltonian are introduced first. Then we discuss how to solve the single-electron equation self-consistently, and how to obtain electronic properties via post-self-consistent-field processes in a linear scaling way. The linear response calculation with linear scaling is also introduced. Numerical implementation is emphasized, with some applications presented for demonstration purposes.
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ISSN:0144-235X
1366-591X
DOI:10.1080/0144235X.2010.520454