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Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

✍ Scribed by Willand, Alex; Kvashnin, Yaroslav O.; Genovese, Luigi; Vázquez-Mayagoitia, Álvaro; Deb, Arpan Krishna; Sadeghi, Ali; Deutsch, Thierry; Goedecker, Stefan

Book ID: 120071121
Publisher: American Institute of Physics
Year: 2013
Tongue: English
Weight: 650 KB
Volume: 138
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4793260

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📜 SIMILAR VOLUMES

Transferability of local-density norm-co

Transferability of local-density norm-conserving pseudopotentials to electron-molecule-collision calculations

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Capability of pseudopotential methods to simulate all-electron calculations with floating spherical gaussian orbitals

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A pseudopotential method has been applied to the calculation of local molecular orbit& for the water molecule in its ground state. Calculated values of the bond length and of the bond angle are in good agreement with those obtained from analogous calculations involving all the electrons. Comparison