Iteratively generated pseudopotentials in electronic structure calculations

DOI10.1007/BF03167347zbMath1306.81438OpenAlexW2044895603MaRDI QIDQ2258387

Mikio Kaji, Akitaka Sawamura, Tomohiro Keishi

Publication date: 3 March 2015

Published in: Japan Journal of Industrial and Applied Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/bf03167347

zbMATH Keywords

optimizationeigenvalue problemelectronic structure calculationpseudopotential

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

Cites Work

• Unnamed Item
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

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