@article{10902/36240,
year = {2025},
month = {3},
url = {https://hdl.handle.net/10902/36240},
abstract = {First-principles density functional theory (DFT) codes which employ a localized basis offer advantages
over those which use plane-wave bases, such as better scaling with system size and better suitability to
low-dimensional systems. The trade-off is that care must be taken in order to generate a good localized basis
set which is efficient and accurate in a variety of environments. Here we develop and make freely available
optimized local basis sets for two common two-dimensional materials, graphene and hexagonal boron nitride,
for the SIESTA DFT code. Each basis set is benchmarked against the ABINIT plane-wave code, using the same
pseudopotentials and exchange-correlation functionals. We find that a significant improvement is obtained by
including the l + 2 polarization orbitals (4 f ) in the basis set, which greatly improves angular flexibility. The
optimized basis sets yield much better agreement with plane-wave calculations for key features of the physical
system, including total energy, lattice constant, and cohesive energy. The optimized basis sets also result in a
speedup of the calculations with respect to the nonoptimized, native choices.},
organization = {The computations in this work were run on the FASRC Cannon cluster supported by the FAS Division of Science Research Computing Group at Harvard University. D.B. thanks E. Artacho and M. J. Rutter for helpful discussions. J.J. acknowledges financial support from Grant No. PID2022-139776NB-C63 funded by MCIN/AEI/10.13039/501100011033 and by ERDF “A way of making Europe” by the European Union. D.B., M.P., and E.K. acknowledge funding from the U.S. Army Research Office (ARO) MURI project under Grant No. W911NF-21-0147 and from Simons Foundation Award No. 896626.},
publisher = {American Physical Society},
publisher = {Physical Review B, 2025, 111(12), 125123},
title = {Accurate and efficient localized basis sets for two-dimensional materials},
author = {Bennett, Daniel and Pizzochero, Michele and Junquera Quintana, Francisco Javier and Kaxiras, Efthimios},
}