TY - JOUR
T1 - TOMBO
T2 - All-electron mixed-basis approach to condensed matter physics
AU - Ono, Shota
AU - Noguchi, Yoshifumi
AU - Sahara, Ryoji
AU - Kawazoe, Yoshiyuki
AU - Ohno, Kaoru
N1 - Funding Information:
We thank Y. Maruyama, S. Ishii, T. Morisato, A. A. Farajian, K. Shiga, T. Sawada, Y. Kodama, R. Kuwahara, M. Nagaoka, Y. Tadokoro, M. Ikeoka, H. Adachi, M. Sluiter, and S. G. Louie for the helpful discussions and contributions to the earlier version of TOMBO . We also thank A. Hasegawa for providing us the Herman–Skillman code for the logarithmic radial mesh. This study was supported by a Grant-in-Aid for Scientific Research B (No. 25289218 ) from JSPS . One of the authors (Y.K.) thanks the Russian Megagrant Project No. 14.B25.31.0030 “New energy technologies and energy carriers” for supporting the present research.
Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2015/4/1
Y1 - 2015/4/1
N2 - TOMBO is a computer code for calculating the electronic structure of systems that consist both of core and valence electrons and nuclei, based on density-functional theory. It is based on an all-electron mixed-basis approach, in which the Kohn-Sham (KS) wave function is expressed by a linear combination of plane-waves and atomic-orbitals. This approach can describe both spatially localized and extended orbitals, which enables us to perform all-electron calculations with high accuracy from isolated clusters to periodic crystals. The present paper describes a theory of the all-electron mixed-basis approach, as well as input variables and benchmark tests in TOMBO. The algorithm for accelerating the computational time that is needed to solve the KS equation is also presented.
AB - TOMBO is a computer code for calculating the electronic structure of systems that consist both of core and valence electrons and nuclei, based on density-functional theory. It is based on an all-electron mixed-basis approach, in which the Kohn-Sham (KS) wave function is expressed by a linear combination of plane-waves and atomic-orbitals. This approach can describe both spatially localized and extended orbitals, which enables us to perform all-electron calculations with high accuracy from isolated clusters to periodic crystals. The present paper describes a theory of the all-electron mixed-basis approach, as well as input variables and benchmark tests in TOMBO. The algorithm for accelerating the computational time that is needed to solve the KS equation is also presented.
KW - All-electron calculations
KW - Density functional theory
KW - Mixed-basis method
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U2 - 10.1016/j.cpc.2014.11.012
DO - 10.1016/j.cpc.2014.11.012
M3 - Article
AN - SCOPUS:84922995638
VL - 189
SP - 20
EP - 30
JO - Computer Physics Communications
JF - Computer Physics Communications
SN - 0010-4655
ER -