scholarly journals Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

2015 ◽  
Vol 143 (24) ◽  
pp. 244106 ◽  
Author(s):  
Alejandro J. Garza ◽  
Ana G. Sousa Alencar ◽  
Gustavo E. Scuseria
Keyword(s):  
Coupled Cluster ◽  
Density Functionals ◽  
Actinide Chemistry

Range separated hybrids of pair coupled cluster doubles and density functionals

2015 ◽  
Vol 17 (34) ◽  
pp. 22412-22422 ◽  
Author(s):  
Alejandro J. Garza ◽  
Ireneusz W. Bulik ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Low Cost ◽  
Coupled Cluster ◽  
Density Functionals ◽  
Dynamic Correlation

Using the technique of range separation, we combine pair coupled cluster doubles (pCCD) with density functionals in order to incorporate dynamic correlation in pCCD while maintaining its low cost.

scholarly journals Density Functionals with Quantum Chemical Accuracy: From Machine Learning to Molecular Dynamics

2019 ◽  
Author(s):  
Mihail Bogojeski ◽  
Leslie Vogt-Maranto ◽  
Mark E. Tuckerman ◽  
Klaus-Robert Mueller ◽  
Kieron Burke
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Density Functional ◽  
Md Simulations ◽  
Training Data ◽  
Coupled Cluster ◽  
Density Functionals ◽  
Cluster Accuracy ◽  
Single Water Molecule

<div> <div> <div> <p>Kohn-Sham density functional theory (DFT) is a standard tool in most branches of chemistry, but accuracies for many molecules are limited to 2-3 kcal/mol with presently-available functionals. <i>Ab initio </i>methods, such as coupled-cluster, routinely produce much higher accuracy, but computational costs limit their application to small molecules. We create density functionals from coupled-cluster energies, based only on DFT densities, via machine learning. These functionals attain quantum chemical accuracy (errors below 1 kcal/mol). Moreover, density-based ∆-learning (learning only the correction to a standard DFT calculation, ∆-DFT) significantly reduces the amount of training data required. We demonstrate these concepts for a single water molecule, and then illustrate how to include molecular symmetries with ethanol. Finally, we highlight the robustness of ∆-DFT by correcting DFT simulations of resorcinol on the fly to obtain molecular dynamics (MD) trajectories with coupled-cluster accuracy. Thus ∆-DFT opens the door to running gas-phase MD simulations with quantum chemical accuracy, even for strained geometries and conformer changes where standard DFT is quantitatively incorrect. </p> </div> </div> </div>

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

2009 ◽  
Vol 131 (21) ◽  
pp. 214103 ◽  
Author(s):  
Jeff R. Hammond ◽  
Niranjan Govind ◽  
Karol Kowalski ◽  
Jochen Autschbach ◽  
Sotiris S. Xantheas
Keyword(s):  
Water Clusters ◽  
Coupled Cluster ◽  
Density Functionals ◽  
Cluster Level ◽  
Dipole Polarizabilities

The relativistic coupled-cluster method: transition energies of bismuth and eka-bismuth

1998 ◽  
Vol 94 (1) ◽  
pp. 181-187 ◽  
Author(s):  
EPHRAIM ELIAV ◽  
UZI KALDOR ◽  
YASUYUKI ISHIKAWA
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Transition Energies

Adiabatic electron affinities of PF5 and SF6: a coupled-cluster study

1998 ◽  
Vol 94 (1) ◽  
pp. 121-125 ◽  
Author(s):  
Gennady GUTSEV ◽  
RODNEY BARTLETT
Keyword(s):  
Coupled Cluster ◽  
Electron Affinities
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