We have implemented CCSD in TeraChem with GPU acceleration. With the latest GPU hardware, it is now possible to perform 1000 basis function CCSD computations in less than one day on a single computer. Read the paper here.
A New Equation-Of-Motion Coupled-Cluster Method
We have developed a new approach to equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) that solves for the excited state wavefunction in a compressed representation. This reduces data movement and enables increased scalability. Read our paper in JCP here.
We Have Moved to the SLAC National Accelerator Laboratory
Dr. Hohenstein has moved to the SLAC National Accelerator Laboratory to join the PULSE Institute.
TeraChem Workshop
Prof. Hohenstein yelling at TeraChem developers to cite his papers.
DFT correction for CASCI
Shiela's paper on a new DFT correction for CASCI and its applications to excited-state proton transfer has been published. Check it out here.
FOMO-CASCI Nonadiabatic Coupling Vectors
Our GPU accelerated formulation of the analytic derivative coupling vector for FOMO-CASCI has been published in JCP. Check it out here.
MQM 2016
Professor Hohenstein giving a talk at MQM 2016 in Uppsala Sweden.
Thanks to Alan Aspuru-Guzik for the photo.
JACS Cover →
Our work on the photochemistry of methyl viologen was featured on the cover of JACS.
Photochemistry of Methyl Viologen
Our paper on the surprising photochemistry of aqueous methyl viologen has been accepted in JACS! Check it out here.
FOMO-CASCI gradients
Our paper on the implementation of the FOMO-CASCI gradient is out in JCP. Check it out here.