POSTER: Utilizing Dataflow-based Execution for Coupled Cluster Methods

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A.
Cheng, Lan
Harding, Michael E.
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C.
Szalay, Péter G.
Gauss, Jürgen
Stanton, John F.

January 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

Aprà, E.
Bylaska, E. J.
de Jong, W. A.
Govind, N.
Kowalski, K.
Straatsma, T. P.
Valiev, M.
van Dam, H. J. J.
Alexeev, Y.
Anchell, J.
Anisimov, V.
Aquino, F. W.
Atta-Fynn, R.
Autschbach, J.
Bauman, N. P.
Becca, J. C.
Bernholdt, D. E.
Bhaskaran-Nair, K.
Bogatko, S.
Borowski, P.
Boschen, J.
Brabec, J.
Bruner, A.
Cauët, E.
Chen, Y.
Chuev, G. N.
Cramer, C. J.
Daily, J.
Deegan, M. J. O.
Dunning, T. H.
Dupuis, M.
Dyall, K. G.
Fann, G. I.
Fischer, S. A.
Fonari, A.
Früchtl, H.
Gagliardi, L.
Garza, J.
Gawande, N.
Ghosh, S.
Glaesemann, K.
Götz, A. W.
Hammond, J.
Helms, V.
Hermes, E. D.
Hirao, K.
Hirata, S.
Jacquelin, M.
Jensen, L.
Johnson, B. G.
Jónsson, H.
Kendall, R. A.
Klemm, M.
Kobayashi, R.
Konkov, V.
Krishnamoorthy, S.
Krishnan, M.
Lin, Z.
Lins, R. D.
Littlefield, R. J.
Logsdail, A. J.
Lopata, K.
Ma, W.
Marenich, A. V.
Martin del Campo, J.
Mejia-Rodriguez, D.
Moore, J. E.
Mullin, J. M.
Nakajima, T.
Nascimento, D. R.
Nichols, J. A.
Nichols, P. J.
Nieplocha, J.
Otero-de-la-Roza, A.
Palmer, B.
Panyala, A.
Pirojsirikul, T.
Peng, B.
Peverati, R.
Pittner, J.
Pollack, L.
Richard, R. M.
Sadayappan, P.
Schatz, G. C.
Shelton, W. A.
Silverstein, D. W.
Smith, D. M. A.
Soares, T. A.
Song, D.
Swart, M.
Taylor, H. L.
Thomas, G. S.
Tipparaju, V.
Truhlar, D. G.
Tsemekhman, K.
Van Voorhis, T.
Vázquez-Mayagoitia, Á.
Verma, P.
Villa, O.
Vishnu, A.
Vogiatzis, K. D.
Wang, D.
Weare, J. H.
Williamson, M. J.
Windus, T. L.
Woliński, K.
Wong, A. T.
Wu, Q.
Yang, C.
Yu, Q.
Zacharias, M.
Zhang, Z.
Zhao, Y.
Harrison, R. J.

May 2021

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and...

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

Piecuch, Piotr
Włoch, Marta
Gour, Jeffrey R.
Li, Wei
Lutz, Jesse J.

January 2015

POSTER: Utilizing Dataflow-based Execution for Coupled Cluster Methods

Karol Kowalski
Theresa L. Windus

December 2014

Computational chemistry comprises one of the driving forces of High Performance Computing. In partic...

Utilizing Dataflow-based Execution for Coupled Cluster Methods

Karol Kowalski
Theresa L. Windus

August 2015

Abstract—Computational chemistry comprises one of the driving forces of High Performance Computing. ...

Dataflow Programming Paradigms for Computational Chemistry Methods

Jagode, Heike

May 2017

The transition to multicore and heterogeneous architectures has shaped the High Performance Computin...

Many-Body Quantum Chemistry on Massively Parallel Computers

Calvin, Justus A.
Peng, Chong
Rishi, Varun
Kumar, Ashutosh
Valeev, Edward F.

December 2020

The deployment of many-body quantum chemistry methods onto massively parallel high-performance compu...

Many-Body Quantum Chemistry on Massively Parallel Computers

Calvin, Justus A.
Peng, Chong
Rishi, Varun
Kumar, Ashutosh
Valeev, Edward F.

December 2020

The deployment of many-body quantum chemistry methods onto massively parallel high-performance compu...

High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models

Ozog, David

September 2017

The past several decades have witnessed tremendous strides in the capabilities of computational chem...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A
Cheng, Lan
Harding, Michael E
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C
Szalay, Peter G
Gauss, Juergen
Stanton, John F

June 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

Grid Workflow Challenges in Computational Chemistry

Brent Stearn
Kim Baldridge

December 2014

Abstract—Traditionally, access to high-end clusters and the development of computational codes optim...

Recent advances in coupled-cluster methods

Bartlett, Rodney J

January 1997

Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for ...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A.
Cheng, Lan
Harding, Michael E.
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C.
Szalay, Péter G.
Gauss, Jürgen
Stanton, John F.

January 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

Development of high performance scientific components for interoperability of computing packages

Gulabani, Teena Pratap

December 2008

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have ...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A.
Cheng, Lan
Harding, Michael E.
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C.
Szalay, Péter G.
Gauss, Jürgen
Stanton, John F.

January 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A.
Cheng, Lan
Harding, Michael E.
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C.
Szalay, Péter G.
Gauss, Jürgen
Stanton, John F.

January 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

NWChem : past, present, and future

Aprà, E.
Bylaska, E. J.
de Jong, W. A.
Govind, N.
Kowalski, K.
Straatsma, T. P.
Valiev, M.
van Dam, H. J. J.
Alexeev, Y.
Anchell, J.
Anisimov, V.
Aquino, F. W.
Atta-Fynn, R.
Autschbach, J.
Bauman, N. P.
Becca, J. C.
Bernholdt, D. E.
Bhaskaran-Nair, K.
Bogatko, S.
Borowski, P.
Boschen, J.
Brabec, J.
Bruner, A.
Cauët, E.
Chen, Y.
Chuev, G. N.
Cramer, C. J.
Daily, J.
Deegan, M. J. O.
Dunning, T. H.
Dupuis, M.
Dyall, K. G.
Fann, G. I.
Fischer, S. A.
Fonari, A.
Früchtl, H.
Gagliardi, L.
Garza, J.
Gawande, N.
Ghosh, S.
Glaesemann, K.
Götz, A. W.
Hammond, J.
Helms, V.
Hermes, E. D.
Hirao, K.
Hirata, S.
Jacquelin, M.
Jensen, L.
Johnson, B. G.
Jónsson, H.
Kendall, R. A.
Klemm, M.
Kobayashi, R.
Konkov, V.
Krishnamoorthy, S.
Krishnan, M.
Lin, Z.
Lins, R. D.
Littlefield, R. J.
Logsdail, A. J.
Lopata, K.
Ma, W.
Marenich, A. V.
Martin del Campo, J.
Mejia-Rodriguez, D.
Moore, J. E.
Mullin, J. M.
Nakajima, T.
Nascimento, D. R.
Nichols, J. A.
Nichols, P. J.
Nieplocha, J.
Otero-de-la-Roza, A.
Palmer, B.
Panyala, A.
Pirojsirikul, T.
Peng, B.
Peverati, R.
Pittner, J.
Pollack, L.
Richard, R. M.
Sadayappan, P.
Schatz, G. C.
Shelton, W. A.
Silverstein, D. W.
Smith, D. M. A.
Soares, T. A.
Song, D.
Swart, M.
Taylor, H. L.
Thomas, G. S.
Tipparaju, V.
Truhlar, D. G.
Tsemekhman, K.
Van Voorhis, T.
Vázquez-Mayagoitia, Á.
Verma, P.
Villa, O.
Vishnu, A.
Vogiatzis, K. D.
Wang, D.
Weare, J. H.
Williamson, M. J.
Windus, T. L.
Woliński, K.
Wong, A. T.
Wu, Q.
Yang, C.
Yu, Q.
Zacharias, M.
Zhang, Z.
Zhao, Y.
Harrison, R. J.

May 2021

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and...

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

Piecuch, Piotr
Włoch, Marta
Gour, Jeffrey R.
Li, Wei
Lutz, Jesse J.

January 2015

POSTER: Utilizing Dataflow-based Execution for Coupled Cluster Methods

Karol Kowalski
Theresa L. Windus

December 2014

Computational chemistry comprises one of the driving forces of High Performance Computing. In partic...

Utilizing Dataflow-based Execution for Coupled Cluster Methods

Karol Kowalski
Theresa L. Windus

August 2015

Abstract—Computational chemistry comprises one of the driving forces of High Performance Computing. ...

Dataflow Programming Paradigms for Computational Chemistry Methods

Jagode, Heike

May 2017

The transition to multicore and heterogeneous architectures has shaped the High Performance Computin...

Many-Body Quantum Chemistry on Massively Parallel Computers

Calvin, Justus A.
Peng, Chong
Rishi, Varun
Kumar, Ashutosh
Valeev, Edward F.

December 2020

The deployment of many-body quantum chemistry methods onto massively parallel high-performance compu...

Many-Body Quantum Chemistry on Massively Parallel Computers

Calvin, Justus A.
Peng, Chong
Rishi, Varun
Kumar, Ashutosh
Valeev, Edward F.

December 2020

The deployment of many-body quantum chemistry methods onto massively parallel high-performance compu...

High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models

Ozog, David

September 2017

The past several decades have witnessed tremendous strides in the capabilities of computational chem...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A
Cheng, Lan
Harding, Michael E
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C
Szalay, Peter G
Gauss, Juergen
Stanton, John F

June 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

Grid Workflow Challenges in Computational Chemistry

Brent Stearn
Kim Baldridge

December 2014

Abstract—Traditionally, access to high-end clusters and the development of computational codes optim...

Recent advances in coupled-cluster methods

Bartlett, Rodney J

January 1997

Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for ...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A.
Cheng, Lan
Harding, Michael E.
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C.
Szalay, Péter G.
Gauss, Jürgen
Stanton, John F.

January 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

Development of high performance scientific components for interoperability of computing packages

Gulabani, Teena Pratap

December 2008

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have ...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A.
Cheng, Lan
Harding, Michael E.
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C.
Szalay, Péter G.
Gauss, Jürgen
Stanton, John F.

January 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Matthews, Devin A.
Cheng, Lan
Harding, Michael E.
Lipparini, Filippo
Stopkowicz, Stella
Jagau, Thomas-C.
Szalay, Péter G.
Gauss, Jürgen
Stanton, John F.

January 2020

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the ...

NWChem : past, present, and future

Aprà, E.
Bylaska, E. J.
de Jong, W. A.
Govind, N.
Kowalski, K.
Straatsma, T. P.
Valiev, M.
van Dam, H. J. J.
Alexeev, Y.
Anchell, J.
Anisimov, V.
Aquino, F. W.
Atta-Fynn, R.
Autschbach, J.
Bauman, N. P.
Becca, J. C.
Bernholdt, D. E.
Bhaskaran-Nair, K.
Bogatko, S.
Borowski, P.
Boschen, J.
Brabec, J.
Bruner, A.
Cauët, E.
Chen, Y.
Chuev, G. N.
Cramer, C. J.
Daily, J.
Deegan, M. J. O.
Dunning, T. H.
Dupuis, M.
Dyall, K. G.
Fann, G. I.
Fischer, S. A.
Fonari, A.
Früchtl, H.
Gagliardi, L.
Garza, J.
Gawande, N.
Ghosh, S.
Glaesemann, K.
Götz, A. W.
Hammond, J.
Helms, V.
Hermes, E. D.
Hirao, K.
Hirata, S.
Jacquelin, M.
Jensen, L.
Johnson, B. G.
Jónsson, H.
Kendall, R. A.
Klemm, M.
Kobayashi, R.
Konkov, V.
Krishnamoorthy, S.
Krishnan, M.
Lin, Z.
Lins, R. D.
Littlefield, R. J.
Logsdail, A. J.
Lopata, K.
Ma, W.
Marenich, A. V.
Martin del Campo, J.
Mejia-Rodriguez, D.
Moore, J. E.
Mullin, J. M.
Nakajima, T.
Nascimento, D. R.
Nichols, J. A.
Nichols, P. J.
Nieplocha, J.
Otero-de-la-Roza, A.
Palmer, B.
Panyala, A.
Pirojsirikul, T.
Peng, B.
Peverati, R.
Pittner, J.
Pollack, L.
Richard, R. M.
Sadayappan, P.
Schatz, G. C.
Shelton, W. A.
Silverstein, D. W.
Smith, D. M. A.
Soares, T. A.
Song, D.
Swart, M.
Taylor, H. L.
Thomas, G. S.
Tipparaju, V.
Truhlar, D. G.
Tsemekhman, K.
Van Voorhis, T.
Vázquez-Mayagoitia, Á.
Verma, P.
Villa, O.
Vishnu, A.
Vogiatzis, K. D.
Wang, D.
Weare, J. H.
Williamson, M. J.
Windus, T. L.
Woliński, K.
Wong, A. T.
Wu, Q.
Yang, C.
Yu, Q.
Zacharias, M.
Zhang, Z.
Zhao, Y.
Harrison, R. J.

May 2021

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and...

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

Piecuch, Piotr
Włoch, Marta
Gour, Jeffrey R.
Li, Wei
Lutz, Jesse J.

January 2015

POSTER: Utilizing Dataflow-based Execution for Coupled Cluster Methods

Abstract

Extracted data

POSTER: Utilizing Dataflow-based Execution for Coupled Cluster Methods

Abstract

Extracted data

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