NCXC is a noncollinear functional ensemble in the framework of KS-DFT. NCLibXC is using Libxc to provide collinear functional for our ensemble. NCLibxc returns exchange and correlation energy density per electron and 2*2 exchange and correlation energy potential matrix. If you multiply the potential matrix by basis and do integration, you will acquire the xc part of Hamiltonian.
NCXC 1.0 is launched and programmed by Xiaoyu Zhang. Peking University, China. 2024/09/05
NCXC 1.1 is launched and programmed by Xiaoyu Zhang. Peking University, China. 2024/09/07
NCXC 1.2 is launched and programmed by Xiaoyu Zhang. Peking University, China. 2024/10/05
NCXC 1.3 is launched and programmed by Xiaoyu Zhang, Peking University, China 2024/11/13
NCXC 2.1 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/01/27
NCXC 2.2 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/02/01
NCXC 2.3 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/02/04
NCXC 2.4 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/02/08
NCXC 3.1 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/02/14
NCXC 3.2 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/02/15
NCXC 3.2.1 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/02/22
NCXC 3.2.2 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/03/17
NCXC 3.3 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/03/19
NCXC 3.4 is launched and programmed by Xiaoyu Zhang, Peking University, China 2025/03/29
Please cite: Xiaoyu Zhang and Taoni Bao, J. Chem. Theory Comput. 2025, 21, 9620−9630