NMR chemical shifts in periodic systems from first principles

DOI10.1016/S0010-4655(02)00378-8MaRDI QIDQ696734zbMATH OpenOpenAlexFDO

Authors Daniel Sebastiani, Gillian Goward, Ingo Schnell, Michele Parrinello

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

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

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(3)

• A system theoretic formulation of NMR experiments
• AN EFFICIENT DENSITY FUNCTIONAL ALGORITHM IN A STRONG MAGNETIC FIELD
• Theory of orbital magnetization in solids

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Uses Software

• CPMD

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