[HTML][HTML] PluginPlay: Enabling exascale scientific software one module at a time
For many computational chemistry packages, being able to efficiently and effectively scale
across an exascale cluster is a heroic feat. Collective experience from the Department of …
across an exascale cluster is a heroic feat. Collective experience from the Department of …
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
We have implemented noniterative triples corrections to the energy from coupled-cluster
with single and double excitations (CCSD) within the 1-electron exact two-component …
with single and double excitations (CCSD) within the 1-electron exact two-component …
A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation
D Poole, DB Williams-Young, A Jiang… - The Journal of …, 2024 - pubs.aip.org
Multiple algorithms exist for calculating Coulomb (J) or exchange (K) contributions to Fock-
like matrices, and it is beneficial to develop a framework that allows the seamless integration …
like matrices, and it is beneficial to develop a framework that allows the seamless integration …
[HTML][HTML] Can the distinguishable cluster approximation be improved systematically by including connected triples?
The Distinguishable Cluster (DC) approximation to the coupled cluster (CC) doubles,
proposed by Kats and Manby [J. Chem. Phys. 139, 021102 (2013)], can semiquantitatively …
proposed by Kats and Manby [J. Chem. Phys. 139, 021102 (2013)], can semiquantitatively …
[HTML][HTML] A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and
random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149 …
random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149 …
Distributed-memory multi-GPU block-sparse tensor contraction for electronic structure
Many domains of scientific simulation (chemistry, condensed matter physics, data science)
increasingly eschew dense tensors for block-sparse tensors, sometimes with additional …
increasingly eschew dense tensors for block-sparse tensors, sometimes with additional …
Distributed-memory multi-GPU block-sparse tensor contraction for electronic structure (revised version)
Many domains of scientific simulation (chemistry, condensed matter physics, data science)
increasingly eschew dense tensors for block-sparse tensors, sometimes with additional …
increasingly eschew dense tensors for block-sparse tensors, sometimes with additional …
[PDF][PDF] Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA 2) Quantum Theory Project, University of Florida …
The random phase approximation (RPA) 1–3, in its various flavors, holds a historical place
in the development of theoretical models in condensed matter physics and quantum …
in the development of theoretical models in condensed matter physics and quantum …