5 papers
THEMol dataset: Torsion, Hessian, and Energy of Molecules
Jiashu Liang, Tianze Zheng, Yu Xia +13
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to…
Agentic Discovery of Exchange-Correlation Density Functionals
Titouan Duston, Jiashu Liang, Yuanheng Wang +6
The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been…
Reaching for the performance limit of hybrid density functional theory for molecular chemistry
Jiashu Liang, Martin Head-Gordon
Density functional theory (DFT) offers an exceptional balance between accuracy and efficiency, but practical density functional approximations face an unavoidable trade-off among s…
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
Nathan A. Baker, Brian Bilodeau, Chi Chen +23
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorith…
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…