NMR chemical shifts in periodic systems from first principles

DOI10.1016/S0010-4655(02)00378-8zbMath0995.81546OpenAlexW2039716886MaRDI QIDQ696734

Daniel Sebastiani, Ingo Schnell, Michele Parrinello, Gillian Goward

Publication date: 12 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(02)00378-8

zbMATH Keywords

periodic boundary conditionsdensity functional theoryhydrogen-bonded molecular crystalmagnetic susceptibilities

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55) Statistical mechanics of magnetic materials (82D40)

Related Items (1)

THEORY OF ORBITAL MAGNETIZATION IN SOLIDS

Uses Software

• CPMD

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