Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Enabling the Application of Accurate Quantum Chemical Methods to Large Molecular Systems: Linear-Scaling Methods for Massively Parallel Computers.

Curtis L. Janssen

Published Dec 7, 2020• 0 citations
OpenAlex

Related papers

Quantum Chemical Methods for Massively Parallel Computers

Michael E. Colvin, Robert A. Whiteside, Henry F. Schaefer

Springer eBooks•Jan 1, 1990•4 citations

Tensor Network-based Computational Methods for Strongly Correlated Molecular Quantum Mechanics

Brandejs, Jan

Despite an immense progress in recent decades, a precise treatment of strongly corre- lated molecular systems still remains a challenge as of today. To help solve this problem, we have developed a massively parallel implementation of DMRG, called MOLMPS. For nonrelativistic systems requiring accurate treatment of both static and dynamical corre- lation, we have extended MOLMPS by the means of the almost linear scaling DLPNO- TCCSD method. In relativistic domain, we are the first who employed the 4c-CCSD to add dynamical correlation on top of DMRG, yielding the 4c-TCCSD method. When tested on benchmarks like the π-conjugated anthracene tetramer with CAS(63,63) and the FeMoco cofactor with CAS(113,76). We showed a good parallel performance on up to about 2000 CPUs. On the example of Iron(II)-Porphyrin model, we showed that the DLPNO-TCCSD captures 99.9% of TCCSD correlation energy. Our spectroscopic study on heavy diatomics showed that the 4c-TCCSD approach increases the precision of underlying CCSD to the order of CCSD(T) and that it is a promising approach. The thesis discusses three different implementations of quantum chemical methods based on QC-DMRG. 1

•Jan 1, 2022•0 citations

Development of Efficient Algorithms for Quantum Chemistry Calculations of Large Molecules

和也 石村, カズヤ イシムラ, Kazuya Ishimura

•Sep 28, 2007•0 citations

Enabling large-scale correlated electronic structure calculations

Giuseppe M. J. Barca, Jorge Luis Galvez Vallejo, David Poole +4 more

Second-order Møller-Plesset perturbation theory using the Resolution-of-the-Identity approximation (RI-MP2) is a state-of-the-art approach to accurately estimate many-body electronic correlation effects. This is critical for predicting the physicochemical properties of complex molecular systems; however, the scale of these calculations is limited by their extremely high computational cost. In this paper, a novel many-GPU algorithm and implementation of a molecular-fragmentation-based RI-MP2 method are presented that enable correlated calculations on over 180,000 electrons and 45,000 atoms using up to the entire Summit supercomputer in 12 minutes. The implementation demonstrates remarkable speedups with respect to other current GPU and CPU codes, excellent strong scalability on Summit achieving 89.1% parallel efficiency on 4600 nodes, and shows nearly-ideal weak scaling up to 612 nodes. This work makes feasible ab initio correlated quantum chemistry calculations on significantly larger molecular scales than before on both large supercomputing systems and on commodity clusters, with a potential for major impact on progress in chemical, physical, biological and engineering sciences.

International Conference for High Performance Computing, Networking, Storage and Analysis (SC)•Oct 21, 2021•18 citations

The divide–expand–consolidate coupled cluster scheme

Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov +2 more

The Divide‐Expand‐Consolidate (DEC) scheme is a linear‐scaling and massively parallel framework for high accuracy coupled cluster (CC) calculations on large molecular systems. It is designed as a black‐box method, which ensures error control in the correlation energy and molecular properties. DEC is combined with a massively parallel implementation to fully utilize modern manycore architectures providing a fast time to solution. The implementation ensures performance portability and will straightforwardly benefit from new hardware developments. The DEC scheme has been applied to several levels of CC theory and extended the range of application of those methods. WIREs Comput Mol Sci 2017, 7:e1319. doi: 10.1002/wcms.1319 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

Wiley Interdisciplinary Reviews Computational Molecular Science•Jun 5, 2017•49 citations

Quantum Chemistry on Parallel Computers: Concepts and Results of a Density Functional Method

Th. Belling, Th. Grauschopf, Sven Krüger +5 more

Lecture notes in computational science and engineering•Jan 1, 1999•19 citations
Despite an immense progress in recent decades, a precise treatment of strongly corre- lated molecular systems still remains a challenge as of today. To help solve this problem, we have developed a massively parallel implementation of DMRG, called MOLMPS. For nonrelativistic systems requiring accurate treatment of both static and dynamical corre- lation, we have extended MOLMPS by the means of the almost linear scaling DLPNO- TCCSD method. In relativistic domain, we are the first who employed the 4c-CCSD to add dynamical correlation on top of DMRG, yielding the 4c-TCCSD method. When tested on benchmarks like the π-conjugated anthracene tetramer with CAS(63,63) and the FeMoco cofactor with CAS(113,76). We showed a good parallel performance on up to about 2000 CPUs. On the example of Iron(II)-Porphyrin model, we showed that the DLPNO-TCCSD captures 99.9% of TCCSD correlation energy. Our spectroscopic study on heavy diatomics showed that the 4c-TCCSD approach increases the precision of underlying CCSD to the order of CCSD(T) and that it is a promising approach. The thesis discusses three different implementations of quantum chemical methods based on QC-DMRG. 1
Second-order Møller-Plesset perturbation theory using the Resolution-of-the-Identity approximation (RI-MP2) is a state-of-the-art approach to accurately estimate many-body electronic correlation effects. This is critical for predicting the physicochemical properties of complex molecular systems; however, the scale of these calculations is limited by their extremely high computational cost. In this paper, a novel many-GPU algorithm and implementation of a molecular-fragmentation-based RI-MP2 method are presented that enable correlated calculations on over 180,000 electrons and 45,000 atoms using up to the entire Summit supercomputer in 12 minutes. The implementation demonstrates remarkable speedups with respect to other current GPU and CPU codes, excellent strong scalability on Summit achieving 89.1% parallel efficiency on 4600 nodes, and shows nearly-ideal weak scaling up to 612 nodes. This work makes feasible ab initio correlated quantum chemistry calculations on significantly larger molecular scales than before on both large supercomputing systems and on commodity clusters, with a potential for major impact on progress in chemical, physical, biological and engineering sciences.
The Divide‐Expand‐Consolidate (DEC) scheme is a linear‐scaling and massively parallel framework for high accuracy coupled cluster (CC) calculations on large molecular systems. It is designed as a black‐box method, which ensures error control in the correlation energy and molecular properties. DEC is combined with a massively parallel implementation to fully utilize modern manycore architectures providing a fast time to solution. The implementation ensures performance portability and will straightforwardly benefit from new hardware developments. The DEC scheme has been applied to several levels of CC theory and extended the range of application of those methods. WIREs Comput Mol Sci 2017, 7:e1319. doi: 10.1002/wcms.1319 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry