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Welcome to the wiki for the exciting-plus GPU port!

Last updated: April 29, 2020 (WYP)

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Exciting-Plus is an electronic structure and density response code based on Time-Dependent Density Functional Theory (TD-DFT), with powerful downfolding capabilities achieved using Wannier functions. It uses the Linearly Augmented Plane Wave (LAPW) basis set, and was developed from the Elk and exciting packages.

This GPU porting effort is focused on the density response part of the code, notably the implementation for the constrained Random Phase Approximation (cRPA), which can be used, among others, to estimate the values of the Hubbard U and J parameters.

The code is capable of running on multiple hardware platforms. The following list is a non-exhaustive sampling:

• x86_64: Titan, Jaguar, Kraken, Beacon/ACF
• ibmppc64el: Summit
• aarch64: NVIDIA Jetson Nano

For more information, please refer to the following articles:

• Anton Kozhevnikov, Adolfo G. Eguiluz and Thomas C. Schulthess (2010), "Toward First Principles Electronic Structure Simulations of Excited States and Strong Correlations in Nano- and Materials Science", SC '10: Proceedings of the 2010 ACM/IEEE International Conference for High Performance Computing, Networking, Storage and Analysis, New Orleans, LA, 2010, pp. 1-10 doi:10.1109/SC.2010.55
• Casey Eichstaedt, Yi Zhang, Pontus Laurell, Satoshi Okamoto, and Adolfo G. Eguiluz (2019), "Deriving models for the Kitaev spin-liquid candidate material α-RuCl₃ from first principles", Physical Review B 100, 075110 (2019), doi:10.1103/PhysRevB.100.075110

Disclaimer: Currently the code is undergoing a major optimization effort. Please e-mail us if you encounter any difficulties compiling/running, or would like to report a bug. Suggestions are welcome.