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arXiv · 2601.12004

The CP-PAW code package for first-principles calculations from a user's perspective

Peter E. Blöchl·Robert Schade·Lukas Allen-Rump·Sangeeta Rajpurohit·Amrith Rathnakaran·Konstantin Tamoev·Mani Lokamani·Thomas D. Kühne
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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 method with the Car-Parrinello approach to determine not only the electronic and nuclear ground state of condensed matter, but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on 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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Peter E. Blöchl, Robert Schade, Lukas Allen-Rump, Sangeeta Rajpurohit, Amrith Rathnakaran, Konstantin Tamoev, Mani Lokamani, Thomas D. Kühne. 2026-01-17. The CP-PAW code package for first-principles calculations from a user's perspective. https://arxiv.org/abs/2601.12004

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