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physics.chem-ph2026
Wavefunction-based periodic quantum chemistry
Hong-Zhou Ye, Timothy C. Berkelbach
High-accuracy molecular quantum chemistry offers a promising toolbox for applications to condensed-phase systems, but this field is difficult to enter due to its combination of top…
physics.chem-ph2026
Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization
Jincheng Yu, Xiaoyu Zhang, Min-Ye Zhang +3
Correlation-consistent Gaussian basis sets are central to systematic molecular quantum chemistry, but their direct use in periodic solids is often limited by severe linear dependen…