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Quantum Chemistry Quantum Simulation

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

PubMed
Authors: Blöchl PE, Schade R, Allen-Rump L, Rajpurohit S, Rathnakaran A, Tamoev K, Lokamani M, Kühne TD

Year

2026

Paper ID

69646

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

110

Citations

N/A

Abstract

CP-PAW is a combined electronic structure and 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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  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • CP-PAW is a combined electronic structure and molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids...

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References & Citation Signals

[1] DOI https://doi.org/10.1021/acs.jpca.6c00342 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/42296305/

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