Localized Orbital Scaling Correction (LOSC)

LOSC is a newly developed method in Weitao Yang's Research group to solve the delocalization error for the density functional theory (DFT) in quantum chemistry.

What does this Project do?

• This project provides libraries with interfaces for popular programming languages in quantum chemistry, including C, C++ and Python, for the developers who would be interested to implement the LOSC method in their favorite quantum chemistry packages. These libraries provide the functionalities to perform the essential calculations of the LOSC method, such as constructing the LOs, LOSC curvature matrix, and LOSC corrections.
• This project provides the implementation of LOSC method in an open-source quantum chemistry package, psi4, with its Python interface. If you are a user of psi4, you can directly use this library with psi4 to perform LOSC calculations.

Manual and Documentation

The manual and documentation are available at https://yang-laboratory.github.io/losc/. Refer to the website for the instructions of installation and usage.

References of LOSC

• Li, C.; Zheng, X.; Su, N. Q.; Yang, W. Localized Orbital Scaling Correction for System- atic Elimination of Delocalization Error in Density Functional Approximations. Natl. Sci. Rev. 2018, 5, 203−215. 203-215.
• Su, N. Q.; Mahler, A.; Yang, W. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. J. Phys. Chem. Lett. 2020, 11, 1528−1535.
• Mei, Y.; Chen, Z.; Yang, W. Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. J. Phys. Chem. Lett. 2020, 11, 23, 10269–10277.