Topologically nontrivial electronic states in CaSn3

Based on the first-principles calculations, we theoretically propose topologically non-trivial states in a recently experimentally discovered superconducting material CaSn3. When the spin-orbit coupling (SOC) is ignored, the material is a host to three-dimensional topological nodal-line semimetal states.

Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels

We benchmark various quantum chemical methods for calculating the optical absorption in planar boron wheel clusters. When compared to the EOM-CCSD spectrum, an excellent agreement is provided by CAM-B3LYP functional, followed by ωB97xD functional.