量子计算助力首个半莫比乌斯分子设计与模拟

在今天发表于《科学》杂志的研究中，研究人员报告了首个具有半莫比乌斯电子拓扑结构分子的创造——这是一种此前甚至未曾被推测过的量子物质形态。
C&EN

Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left ...

Department of Chemistry and Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824 Department of Chemistry, Michigan State University, East Lansing, Michigan ...
GitHub

Data for ab initio Density Matrix Renormalization Group (DMRG) with Spin-Orbit Coupling (SOC)

Huanchen Zhai, and Garnet Kin-Lic Chan. "A comparison between the one-and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group." J. Chem. Phys. 157, ...