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DOE OSTI · 3685261

The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective

Blöchl, Peter E [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany; Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf, Dresden 01328, Germany] (ORCID:0000000214165207)·Schade, Robert [Paderborn Center for Parallel Computing (PC2), Paderborn University, Paderborn 33098, Germany]·Allen-Rump, Lukas [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany; Institute for Theoretical Physics, Georg-August University, Göttingen 37073, Germany]·Rajpurohit, Sangeeta [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]·Rathnakaran, Amrith [Institute for Theoretical Physics, Georg-August University, Göttingen 37073, Germany]
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Abstract

CP-PAW is a combined electronic structure and ab initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach to determine not only the electronic and nuclear ground states of condensed matter but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on the unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.

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BibTeXRIS

Blöchl, Peter E [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany; Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf, Dresden 01328, Germany] (ORCID:0000000214165207), Schade, Robert [Paderborn Center for Parallel Computing (PC2), Paderborn University, Paderborn 33098, Germany], Allen-Rump, Lukas [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany; Institute for Theoretical Physics, Georg-August University, Göttingen 37073, Germany], Rajpurohit, Sangeeta [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)], Rathnakaran, Amrith [Institute for Theoretical Physics, Georg-August University, Göttingen 37073, Germany]. 2026-06-15. The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective. https://doi.org/10.1021/acs.jpca.6c00342

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