Linear-scaling generation of potential energy surfaces using a double incremental expansion-Reference-Cited by-同舟云学术

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Linear-scaling generation of potential energy surfaces using a double incremental expansion

Published:2016-08-14 Issue:6 Volume:145 Page:064105
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

König Carolin¹,Christiansen Ove¹^ORCID

Affiliation:

1. Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark

Funder

Carlsbergfondet (Carlsberg Foundation)

Lundbeckfonden (Lundbeck Foundation)

Danish e-Infrastructure Cooperation (DeIC)

Det Frie Forskningsråd (DFF)

Alexander von Humboldt-Stiftung (Humboldt Foundation)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4960189

Reference83 articles.

1. Vibrational wave functions and spectroscopy of (H2O)n,n=2,3,4,5: Vibrational self‐consistent field with correlation corrections

2. A Vibrational Eigenfunction of a Protein: Anharmonic Coupled-Mode Ground and Fundamental Excited States of BPTI

3. Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)

4. Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field

5. Direct vibrational self-consistent field method: Applications to H2O and H2CO

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1. The Near-Sightedness of Many-Body Interactions in Anharmonic Vibrational Couplings;Journal of the American Chemical Society;2024-05-21

2. Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular Potential Surfaces, Machine Learning, and Quantum Computing;The Journal of Physical Chemistry A;2024-01-05

3. Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators;The Journal of Chemical Physics;2023-12-04

4. Pitfalls in the n -mode representation of vibrational potentials;The Journal of Chemical Physics;2023-11-27

5. Coupled-Cluster Density-Based Many-Body Expansion;The Journal of Physical Chemistry A;2023-10-23

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