quantum-simulation.org

Reference Data

New SALT2017 dataset
Simulations of the effects of dissolved NaCl on the structure of water, from the paper by A. Gaiduk and G. Galli, Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b00239 to appear in J. Phys. Chem. Lett. (2017)
QSO water PBE400 dataset
The quantum-simulation.org PBE400 s32 dataset
NACL2016 dataset
The NACL2016 solvated NaCl dataset
RSB benchmark data
Benchmark data related to recursive subspace bisection and wave function compression. (See W. Dawson and F. Gygi, Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems, J. Chem. Theory Comput. 11, 4655 (2015).) http://pubs.acs.org/doi/10.1021/acs.jctc.5b00826
Diamond
electronic structure of bulk diamond
H2O dimer
structure of the water dimer
Germanium
Electronic structure of the Ge crystal