WIEN2k: An APW+lo program for calculating the properties of solids
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficien...
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| Vydané v: | The Journal of chemical physics Ročník 152; číslo 7; s. 074101 |
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| Hlavní autori: | , , , , , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
United States
21.02.2020
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| ISSN: | 1089-7690, 1089-7690 |
| On-line prístup: | Zistit podrobnosti o prístupe |
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| Abstract | The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given. |
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| AbstractList | The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given. The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given. |
| Author | Madsen, Georg K H Tran, Fabien Marks, Laurence D Schwarz, Karlheinz Blaha, Peter Laskowski, Robert |
| Author_xml | – sequence: 1 givenname: Peter orcidid: 0000000158495788 surname: Blaha fullname: Blaha, Peter organization: Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria – sequence: 2 givenname: Karlheinz orcidid: 0000000219552759 surname: Schwarz fullname: Schwarz, Karlheinz organization: Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria – sequence: 3 givenname: Fabien orcidid: 0000000346731987 surname: Tran fullname: Tran, Fabien organization: Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria – sequence: 4 givenname: Robert orcidid: 0000000173117582 surname: Laskowski fullname: Laskowski, Robert organization: Institute of High Performance Computing, ASTAR, 1 Fusionopolis Way, #16-16, Connexis 138632, Singapore – sequence: 5 givenname: Georg K H orcidid: 0000000198449145 surname: Madsen fullname: Madsen, Georg K H organization: Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria – sequence: 6 givenname: Laurence D orcidid: 0000000266592016 surname: Marks fullname: Marks, Laurence D organization: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/32087668$$D View this record in MEDLINE/PubMed |
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| PublicationTitle | The Journal of chemical physics |
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| Snippet | The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The... |
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| Title | WIEN2k: An APW+lo program for calculating the properties of solids |
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