PMID- 31290671
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20190719
IS  - 1948-7185 (Electronic)
IS  - 1948-7185 (Linking)
VI  - 10
IP  - 14
DP  - 2019 Jul 18
TI  - Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative 
      Solver.
PG  - 4129-4135
LID - 10.1021/acs.jpclett.9b01442 [doi]
AB  - Solving the coupled-cluster (CC) equations is a cost-prohibitive process that 
      exhibits poor scaling with system size. These equations are solved by determining 
      the set of amplitudes (t) that minimize the system energy with respect to the 
      coupled-cluster equations at the selected level of truncation. Here, a novel 
      approach to predict the converged coupled-cluster singles and doubles (CCSD) 
      amplitudes, thus the coupled-cluster wave function, is explored by using machine 
      learning and electronic structure properties inherent to the MP2 level. Features 
      are collected from quantum chemical data, such as orbital energies, one-electron 
      Hamiltonian, Coulomb, and exchange terms. The data-driven CCSD (DDCCSD) is not an 
      alchemical method because the actual iterative coupled-cluster equations are 
      solved. However, accurate energetics can also be obtained by bypassing solving 
      the CC equations entirely. Our preliminary data show that it is possible to 
      achieve remarkable speedups in solving the CCSD equations, especially when the 
      correct physics are encoded and used for training of machine learning models.
FAU - Townsend, Jacob
AU  - Townsend J
AD  - Department of Chemistry , University of Tennessee , Knoxville , Tennessee 37996 , 
      United States.
FAU - Vogiatzis, Konstantinos D
AU  - Vogiatzis KD
AUID- ORCID: 0000-0002-7439-3850
AD  - Department of Chemistry , University of Tennessee , Knoxville , Tennessee 37996 , 
      United States.
LA  - eng
PT  - Journal Article
DEP - 20190710
PL  - United States
TA  - J Phys Chem Lett
JT  - The journal of physical chemistry letters
JID - 101526034
EDAT- 2019/07/11 06:00
MHDA- 2019/07/11 06:01
CRDT- 2019/07/11 06:00
PHST- 2019/07/11 06:00 [pubmed]
PHST- 2019/07/11 06:01 [medline]
PHST- 2019/07/11 06:00 [entrez]
AID - 10.1021/acs.jpclett.9b01442 [doi]
PST - ppublish
SO  - J Phys Chem Lett. 2019 Jul 18;10(14):4129-4135. doi: 10.1021/acs.jpclett.9b01442. 
      Epub 2019 Jul 10.