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Vibrational Heat-Bath Configuration Interaction
Jonathan H. Fetherolf, Timothy C. Berkelbach
We introduce vibrational heat-bath configuration interaction (VHCI) as an accurate and efficient method for calculating vibrational eigenstates of anharmonic systems. Inspired by i…
Simulations of Trions and Biexcitons in Layered Hybrid Organic-Inorganic Lead Halide Perovskites
Yeongsu Cho, Samuel M. Greene, Timothy C. Berkelbach
Behaving like atomically-precise two-dimensional quantum wells with non-negligible dielectric contrast, the layered HOIPs have strong electronic interactions leading to tightly bou…
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science
Bryan T. G. Lau, Gerald Knizia, Timothy C. Berkelbach
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects o…
Full-Frequency GW without Frequency
Sylvia J. Bintrim, Timothy C. Berkelbach
Efficient computer implementations of the GW approximation must approximate a numerically challenging frequency integral; the integral can be performed analytically, but doing so l…
Improved Fast Randomized Iteration Approach to Full Configuration Interaction
Samuel M. Greene, Robert J. Webber, Jonathan Weare +1
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method'…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…