#jctc — Public Fediverse posts

#RobSelects paper of the week #JCTC: Incorporating neural networks into the PBE functional for local density-dependent reparameterization of exchange and correlation terms. #aichem https://doi.org/10.1021/acs.jctc.6c00270

#RobSelects paper of the week #JCTC: Implementing computationally efficient and precise second-order derivatives for an equivariant graph neural network architecture for molecules via automatic differentiation. #aichem https://doi.org/10.1021/acs.jctc.4c01790

#RobSelects paper of the week #JCTC: Domain-Based Local Pair Natural Orbital-Random Phase Approximation implementation provides accurate correlation energies at a significantly reduced scaling. #compchem https://doi.org/10.1021/acs.jctc.4c01540

#RobSelects paper of the week #JCTC: Investigating CCSD(T) overbinding in pi-complexes through systematic scaling with system size. #compchem https://doi.org/10.1021/acs.jctc.4c01512

RT @JCIM_JCTC: Out Now: Virtual Issue from #JCTC 📝 Quantum Computing for Chemistry 📝

Explore all the papers today: https://t.co/ohUYzZqIgV…

#RobSelects paper of the week #JCTC: Tensor processing units (TPUs) for density functional theory simulations demonstrated on clusters of up to 10327 water molecules. #compchem https://doi.org/10.1021/acs.jctc.2c00876