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Theoretical and Computational Chemistry

Working Paper

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 01 June 2021

616

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Theoretical and Computational Chemistry

Working Paper

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Version 2 posted 22 November 2022

225

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Theoretical and Computational Chemistry

Working Paper

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

Etienne Palos, Eleftherios Lambros, Steven Swee, Jie Hu, Saswata Dasgupta, Francesco Paesani

Version 1 posted 17 January 2022

509

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2

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Theoretical and Computational Chemistry

Working Paper

Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

Johannes R. Vornweg, Christoph Jacob

Version 1 posted 22 August 2024

149

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Theoretical and Computational Chemistry

Working Paper

A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Version 3 posted 29 March 2023

429

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Theoretical and Computational Chemistry

Working Paper

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 09 March 2020

639

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Theoretical and Computational Chemistry

Working Paper

Delocalization error poisons the density-functional many-body expansion

Dustin Broderick, John Herbert

Version 2 posted 09 October 2024

368

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Theoretical and Computational Chemistry

Working Paper

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration

Dustin Broderick, John Herbert

Version 1 posted 30 August 2023

230

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Theoretical and Computational Chemistry

Working Paper

Coupled-Cluster Density-Based Many-Body Expansion

Kevin Focke, Christoph Jacob

Version 2 posted 26 September 2023

323

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Theoretical and Computational Chemistry

Working Paper

Untangling Sources of Error in the Density-Functional Many-Body Expansion

Dustin Broderick, John Herbert

Version 1 posted 20 December 2024

69

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10 results in Many-Body Expansion in Keywords: Many-Body Expansion

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

Frozen-Density Embedding Based Many-Body Expansions

Delocalization error poisons the density-functional many-body expansion

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration

Coupled-Cluster Density-Based Many-Body Expansion

Untangling Sources of Error in the Density-Functional Many-Body Expansion

10 results in Keywords: Many-Body Expansion