Engineering topics

Lao, Ka (ORCID:000000023993536X)

Publications and source records attributed to Lao, Ka (ORCID:000000023993536X).

2 records

DOE OSTI2024

Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians

The Lagrange-based Grassmann interpolation (G-Int) method has been extended for open-shell systems using restricted open-shell methods in building spin contamination-free potential energy surfaces.

Chemistry↗

DOE OSTI2024

Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM vs. ADMA

In this study, we conduct a comparative analysis of two density matrix construction methods: GMBE-DM, using the set-theoretical principle of inclusion/exclusion, and ADMA, based on the Mulliken–Mezey ansatz.

Chemistry↗