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 in | International reviews in physical chemistry Vol. 29; no. 4; pp. 665 - 691 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Abingdon
Taylor & Francis Group
01.10.2010
Taylor & Francis Ltd |
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| Abstract | 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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| AbstractList | 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. [PUBLICATION ABSTRACT] 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. |
| Author | Li, Zhenyu Xiang, Hongjun Shang, Honghui Yang, Jinlong |
| Author_xml | – sequence: 1 givenname: Honghui surname: Shang fullname: Shang, Honghui organization: Hefei National Laboratory for Physical Sciences at Microscale , University of Science and Technology of China – sequence: 2 givenname: Hongjun surname: Xiang fullname: Xiang, Hongjun organization: Key Laboratory of Computational Physical Sciences Ministry of Education) and Department of Physics , Fudan University – sequence: 3 givenname: Zhenyu surname: Li fullname: Li, Zhenyu organization: Hefei National Laboratory for Physical Sciences at Microscale , University of Science and Technology of China – sequence: 4 givenname: Jinlong surname: Yang fullname: Yang, Jinlong email: jlyang@ustc.edu.cn organization: Hefei National Laboratory for Physical Sciences at Microscale , University of Science and Technology of China |
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| Snippet | We discuss in this review recent progress, especially by our group, on linear scaling algorithms for electronic structure calculations with numerical atomic... |
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| SubjectTerms | 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 |
| Title | Linear scaling electronic structure calculations with numerical atomic basis set |
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