The Berkelbach Group

A fun collaboration with the Sharma group, Toward linear scaling auxiliary field quantum Monte Carlo with local natural orbitals is posted to the arXiv, featuring LNO machinery developed by Hong-Zhou.

Welcome to Sohang Kundu, our newest postdoc! Sohang received his Ph.D. from UIUC, where he worked in the Makri group, studying exciton dynamics with real-time path integral methods.

Jason and Hong-Zhou's latest paper on the arXiv answers the question: Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals? (no, but it's still pretty good).

Henry's paper Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals is posted to the arXiv! Vibrational excitation energies with cm^-1 accuracy at even lower cost than before.

The latest from the Columbia Center for Computational Electrochemistry, Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations is posted to ChemRxiv. PBE barrier height is an underestimation by 10 kcal/mol 😳.

Congratulations to Hong-Zhou for receiving the 2023 ACS PHYS Young Investigator Award in Physical Chemistry (Theory)!

Three collaborative papers have recently been posted to the arXiv: Room temperature wavelike exciton transport in a van der Waals superatomic semiconductor, Ab initio quantum many-body description of superconducting trends in the cuprates, and Interplay between local moment and itinerant magnetism in the layered metallic antiferromagnet TaFe_1.14Te₃, featuring work by Petra, Hong-Zhou, and Sylvia, respectively.

Congratulations to Dipti for being selected as the 2023 Frederick A. Howes Scholar in Computational Science from the DOE SCGF, in recognition of "both her outstanding research achievements and demonstrated leadership and character"!

We bid farewell to Verena, who leaves to begin a postdoc position at Caltech. Good luck, Verena!