Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

Manuel Sparta; Mikkel B. Hansen; Eduard Matito; Daniele Toffoli; Ove Christiansen

doi:10.1021/ct100229f

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct100229f ◽

2010 ◽

Vol 6 (10) ◽

pp. 3162-3175 ◽

Cited By ~ 29

Author(s):

Manuel Sparta ◽

Mikkel B. Hansen ◽

Eduard Matito ◽

Daniele Toffoli ◽

Ove Christiansen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Electronic Energy ◽

Derivative Information ◽

Surface Construction

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A Gaussian process regression adaptive density guided approach for potential energy surface construction

The Journal of Chemical Physics ◽

10.1063/5.0015344 ◽

2020 ◽

Vol 153 (6) ◽

pp. 064105 ◽

Cited By ~ 1

Author(s):

Gunnar Schmitz ◽

Emil Lund Klinting ◽

Ove Christiansen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Gaussian Process ◽

Energy Surface ◽

Gaussian Process Regression ◽

Surface Construction

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Extracting Functional Dependence from Sparse Data Using Dimensionality Reduction: Application to Potential Energy Surface Construction

Lecture Notes in Computational Science and Engineering - Coping with Complexity: Model Reduction and Data Analysis ◽

10.1007/978-3-642-14941-2_7 ◽

2010 ◽

pp. 133-149 ◽

Cited By ~ 2

Author(s):

Sergei Manzhos ◽

Koichi Yamashita ◽

Tucker Carrington

Keyword(s):

Potential Energy ◽

Dimensionality Reduction ◽

Potential Energy Surface ◽

Energy Surface ◽

Functional Dependence ◽

Sparse Data ◽

Surface Construction

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Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42911j ◽

2013 ◽

Vol 15 (4) ◽

pp. 1222-1231 ◽

Cited By ~ 14

Author(s):

Xiao Shan ◽

David C. Clary

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Quantum Effects ◽

Construction Method ◽

Abstraction Reaction ◽

Surface Construction

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Electronic energy partitioning in reactions occurring on more than one potential energy surface: Metastable Mg(3P) atoms with halogen molecules

The Journal of Chemical Physics ◽

10.1063/1.445441 ◽

1983 ◽

Vol 78 (9) ◽

pp. 5612-5620 ◽

Cited By ~ 19

Author(s):

Andrzej Kowalski ◽

Michael Menzinger

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Electronic Energy ◽

Energy Partitioning

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Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy surface construction

The Journal of Chemical Physics ◽

10.1063/1.1603219 ◽

2003 ◽

Vol 119 (13) ◽

pp. 6433-6442 ◽

Cited By ~ 47

Author(s):

Tak-San Ho ◽

Herschel Rabitz

Keyword(s):

Hilbert Space ◽

Potential Energy ◽

Potential Energy Surface ◽

Reproducing Kernel ◽

Energy Surface ◽

Reproducing Kernel Hilbert Space ◽

High Dimensional ◽

Dimensional Model ◽

Interpolation Methods ◽

Surface Construction

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F + H2 → FH + H potential energy surface: Construction of the reference configuration state function space and MR-ACPF-2 results

International Journal of Quantum Chemistry ◽

10.1002/qua.20935 ◽

2006 ◽

Vol 106 (7) ◽

pp. 1516-1527 ◽

Cited By ~ 3

Author(s):

Wim Cardoen ◽

Jack Simons ◽

Robert J. Gdanitz

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Function Space ◽

Energy Surface ◽

Reference Configuration ◽

State Function ◽

Surface Construction

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A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4→H2+CH3 reaction

The Journal of Chemical Physics ◽

10.1063/1.1577328 ◽

2003 ◽

Vol 119 (1) ◽

pp. 14-23 ◽

Cited By ~ 43

Author(s):

Tao Wu ◽

Uwe Manthe

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Reaction Rate ◽

Energy Surface ◽

Construction Scheme ◽

Surface Construction

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Interpolation Methods for Molecular Potential Energy Surface Construction

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c06812 ◽

2021 ◽

Author(s):

Hyuk-Yong Kwon ◽

Zachary Morrow ◽

C. T. Kelley ◽

Elena Jakubikova

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Interpolation Methods ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Surface Construction

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Adaptive density-guided approach to double incremental potential energy surface construction

The Journal of Chemical Physics ◽

10.1063/5.0004686 ◽

2020 ◽

Vol 152 (19) ◽

pp. 194105 ◽

Cited By ~ 1

Author(s):

Denis G. Artiukhin ◽

Emil Lund Klinting ◽

Carolin König ◽

Ove Christiansen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Surface Construction

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Bound State Potential Energy Surface Construction: Ab Initio Zero-Point Energies and Vibrationally Averaged Rotational Constants

Journal of the American Chemical Society ◽

10.1021/ja027963d ◽

2003 ◽

Vol 125 (2) ◽

pp. 584-587 ◽

Cited By ~ 8

Author(s):

Ryan P. A. Bettens

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Zero Point ◽

Bound State ◽

Rotational Constants ◽

State Potential ◽

Surface Construction

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