The Berkelbach Group

Verena's tour de force Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations is posted to the arXiv. A significant improvement over CCSD (see our previous paper), CCSDT recovers 92-99% of the exact correlation energy of the uniform electron gas at metallic densities and gets within a few millihartrees of the experimental cohesive energy of lithium.

We predicted strongly bound trions in two-dimensional halide perovskites in this Phys. Rev. Lett. in 2021. This has now been confirmed experimentally, in our recent collaboration with the Yaffe and Chernikov groups: Mobile Trions in Electrically Tunable Two‐dimensional Hybrid Perovskites, published in Advanced Materials.

Jonathan and Petra's paper Conductivity of an electron coupled to anharmonic phonons: Quantum-classical simulations and comparison of approximations is published in Phys. Rev. B!

Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy is published in J. Chem. Theory Comput. as part of the Machine Learning for Molecular Simulation special issue.

Bryan's paper Optical properties of defects in solids via quantum embedding with good active space orbitals is posted to the arXiv—an extension of our previous work on regional embedding, now focused on excited states.

Electric fields drive bond homolysis, a product of our CCI for Chemistry with Electric Fields, featuring calculations by Ethan, is published in Chem. Sci.

Two papers are published in J. Phys. Chem. C as part of the virtual special issue "Honoring Michael R. Berman": Petra's paper Anisotropically Fused Clusters Form a 2D Superatomic Sheet Exhibiting Polarized Light Emission, a collaboration with the Nuckolls, Roy, and Zhu groups, and Giulia and Yeongsu's paper Excitons and Their Fine Structure in Lead Halide Perovskite Nanocrystals from Atomistic GW/BSE Calculations.