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Data-Driven Optimization of Seminumerical Exchange for SIMD CPUs
Jesse DiCenso, Henryk Laqua, Martin Head-Gordon
We present a seminumerical exchange algorithm (SNK) based on the sn-LinK method [Laqua et al., J. Chem. Theory Comput. 16, 1456 (2020)], optimized for modern multi-core central pro…
Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
Jiashu Liang, Martin Head-Gordon
We present GSCDB137, a rigorously curated benchmark library of 137 data sets (8377 entries) covering main-group and transition-metal reaction energies and barrier heights, (intramo…
An improved guess for the variational calculation of charge-transfer excitations in large systems
Nicola Bogo, Zeyi Zhang, Martin Head-Gordon +1
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging sinc…
Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?
Ruoqi Zhao, Hengyuan Shen, R. Allen LaCour +3
Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil cha…
Coupled-cluster pairing models for radicals with strong correlations
Susi Lehtola, Martin Head-Gordon
The pairing hierarchy of perfect pairing (PP), perfect quadruples (PQ) and perfect hextuples (PH) are sparsified coupled cluster models that are exact in a pairing active space for…
Foundation Models for Atomistic Simulation of Chemistry and Materials
Eric C. -Y. Yuan, Yunsheng Liu, Junmin Chen +11
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pr…