Linear scaling electronic structure calculations with numerical atomic basis set. Shang, H., Xiang, H., Li, Z., & Yang, J. International Reviews in Physical Chemistry, 29(4):665–691, oct, 2010.
Paper doi abstract bibtex We discuss in this review recent progress, especially by our group,$\$non linear scaling algorithms for electronic structure calculations$\$nwith numerical atomic basis sets. The principles of the construction$\$nof numerical basis sets and the Hamiltonian are introduced first.$\$nThen we discuss how to solve the single-electron equation self-consistently,$\$nand how to obtain electronic properties via post-self-consistent-field$\$nprocesses in a linear scaling way. The linear response calculation$\$nwith linear scaling is also introduced. Numerical implementation$\$nis emphasized, with some applications presented for demonstration$\$npurposes.
@article{Shang2010-IRPC,
abstract = {We discuss in this review recent progress, especially by our group,$\backslash$non linear scaling algorithms for electronic structure calculations$\backslash$nwith numerical atomic basis sets. The principles of the construction$\backslash$nof numerical basis sets and the Hamiltonian are introduced first.$\backslash$nThen we discuss how to solve the single-electron equation self-consistently,$\backslash$nand how to obtain electronic properties via post-self-consistent-field$\backslash$nprocesses in a linear scaling way. The linear response calculation$\backslash$nwith linear scaling is also introduced. Numerical implementation$\backslash$nis emphasized, with some applications presented for demonstration$\backslash$npurposes.},
author = {Shang, Honghui and Xiang, Hongjun and Li, Zhenyu and Yang, Jinlong},
doi = {10.1080/0144235X.2010.520454},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang et al. - 2010 - Linear scaling electronic structure calculations with numerical atomic basis set.pdf:pdf},
isbn = {0144-235X},
issn = {0144-235X},
journal = {International Reviews in Physical Chemistry},
month = {oct},
number = {4},
pages = {665--691},
title = {{Linear scaling electronic structure calculations with numerical atomic basis set}},
url = {http://www.tandfonline.com/doi/abs/10.1080/0144235X.2010.520454},
volume = {29},
year = {2010}
}
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