(Q56679503)

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Electronic structure calculations of solids using the WIEN2k package for material sciences

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Electronic structure calculations of solids using the WIEN2k package for material sciences (English)

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K. Schwarz

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1

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P. Blaha

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2

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G.K.H. Madsen

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3

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publication date

August 2002

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Computer Physics Communications

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volume

147

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1-2

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page(s)

71-76

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maintained by WikiProject

WikiProject Mathematics

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Self-Consistent Equations Including Exchange and Correlation Effects

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7 January 2021

Generalized Gradient Approximation Made Simple

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Linear methods in band theory

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Full-potential, linearized augmented plane wave programs for crystalline systems

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All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method

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Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

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Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project

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Electric-field-gradient calculations for systems with large extended-core-state contributions

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Ground-state properties of lanthanum: Treatment of extended-core states

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DOI

10.1016/S0010-4655(02)00206-0

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zbMATH Open document ID

1004.81583

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(Q56679503)

Electronic structure calculations of solids using the WIEN2k package for material sciences

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