The Berkelbach Group

Sylvia and Hong-Zhou's paper Integral-direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal is published in J. Chem. Theory Comput.

Tami, Xiao, and Hong-Zhou's paper Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2 is posted to the arXiv, demonstrating incredibly good accuracy for the lattice constant, bulk modulus, and cohesive energy of insulating solids.

Verena and Hong-Zhou's paper Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory is published in J. Phys. Chem. Lett.

A couple of recent papers from our CCI are posted to the ChemRxiv, featuring calculations by Ethan, Norah, and Xiao: Electric fields drive bond homolysis and Interfacial electric fields catalyze Ullmann coupling reactions on gold surfaces.

Norah and Xiao's paper Linear Free Energy Relationships in Electrostatic Catalysis is published in ACS Catalysis.

Congratulations to Sam, who is selected as a 2022 Schmidt Science Fellow, which will support his postdoctoral work in computational materials science for renewable energy applications! Good luck Sam, we'll miss you!

Tim receives the DOE Early Career Award, which will fund our work on the vibrational dynamics of strongly anharmonic materials.

James successfully defends his thesis "Applications of Coupled Cluster Theory to Models of Extended Systems of Fermions". Congratulations Dr. Callahan!

Sylvia and Hong-Zhou's paper Integral-direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal is posted to the arXiv. This development eliminates formerly prohibitive storage bottlenecks for calculations on materials with large unit cells in high-quality basis sets.

Sam successfully defends his thesis "Stochastic Electronic Structure Methods for Molecules and Crystalline Solids". Congratulations Dr. Greene!