Implementation of Time-Dependent Maximally Localized Wannier Functions in INQ

Real-time time-dependent density functional theory (RT-TDDFT) has gained popularity in recent decades for studying non-equilibrium electron dynamics in complex condensed phase systems(1). Time-dependent maximally localized Wannier functions (TD-MLWFs) approach provides a convenient gauge within RT-TDDFT for various applications(2). One of its great utilities is that the substantial computational cost of hybrid exchange-correlation (XC) functionals can be significantly reduced for the implementation based on planewaves (3). We present a new implementation of TD-MLWFs within INQ code, a GPU-based RT-TDDFT code (4), and we show how TD-MLWFs can be used to accelerate the computation of the exact exchange, enabling us to use hybrid XC functionals in RT-TDDFT for complex condensed matter with thousands of electrons.



(1)

J. Xu, T. E. Carney, R. Zhou, C. Shepard, Y. Kanai, J. Am. Chem. Soc. 146, 5011 (2024)



(2)

D.Yost, Y. Yao, Y. Kanai, J. Chem. Phys., 150, 194113 (2019)



(3)

C. Shepard, R. Zhou, T. E. Carney, J. Bost, Y. Yao, Y. Kanai, J. Chem. Phys. 161, 024111 (2024)



(4)

Xavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev, Jun Xiao, Aaron Lindenberg, Sangeeta Rajpurohit, Liang Z. Tan, Tadashi Ogitsu, and Alfredo A. Correa, J. Chem. Theory Comput., 17, 7447 (2021)