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Diabatic States of Molecules

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [2];  [3];  [2]
  1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; OSTI
  2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
  3. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China
+ Show Author Affiliations
Not provided.
Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0015997
OSTI ID:
1977955
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 7 Vol. 126; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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Diabatization by Machine Intelligence journal September 2020
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Permutationally Restrained Diabatization by Machine Intelligence journal January 2021
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Neural Network Representation of Three-State Quasidiabatic Hamiltonians Based on the Transformation Properties from a Valence Bond Model: Three Singlet States of H 3 + journal March 2021
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Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping journal February 2022
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Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems journal August 2020
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Exclusive Neural Network Representation of the Quasi-Diabatic Hamiltonians Including Conical Intersections journal August 2020
Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach journal February 2021
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Machine Learning Approach to Calculate Electronic Couplings between Quasi-diabatic Molecular Orbitals: The Case of DNA journal October 2021
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Nonadiabatic effects in C–Br bond scission in the photodissociation of bromoacetyl chloride journal November 2006
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Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling journal October 2007
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Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation journal August 2012
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Adiabatic and diabatic potential-energy surfaces of the CN(X 2Σ+,A 2Π)Ne complex and nonadiabatic predissociation dynamics journal November 1997
On the quantum theory of molecules journal December 2012
Proposal and numerical test of a simple diabatization scheme journal May 1999
Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces journal September 1999
A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks journal April 2013
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Permutation invariant polynomial neural network approach to fitting potential energy surfaces journal August 2013
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Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data journal January 2014
Block diagonalization of the equation-of-motion coupled cluster effective Hamiltonian: Treatment of diabatic potential constants and triple excitations journal June 2014
Diabatization based on the dipole and quadrupole: The DQ method journal September 2014
Model space diabatization for quantum photochemistry journal February 2015
Excitonic couplings between molecular crystal pairs by a multistate approximation journal April 2015
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces journal March 2016
Communication: Multiple-property-based diabatization for open-shell van der Waals molecules journal March 2016
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications journal May 2016
Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections journal May 2016
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz journal November 2016
Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole journal February 2017
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method journal November 2017
Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling journal July 2018
Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces journal November 2018
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices journal October 2018
Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine journal April 2019
Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections journal June 2019
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2 Σ + state of OH by molecular hydrogen journal September 2019
Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol journal October 2019
Propagative block diagonalization diabatization of DFT/MRCI electronic states journal March 2020
A new diabatization scheme for direct quantum dynamics: Procrustes diabatization journal April 2020
Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine journal June 2020
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer journal December 2020
Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence journal March 2021
A beyond Born–Oppenheimer treatment of C 6 H 6 + radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation journal March 2021
A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH 2 system journal December 2021
Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory journal March 2006
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A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Σ+/1Π HOH and HHO conical intersections journal August 1997
Permutationally invariant potential energy surfaces in high dimensionality journal October 2009
Beyond Born–Oppenheimer theory for spectroscopic and scattering processes journal October 2019
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A 'quasi-diabatic' representation for inelastic collisions Application to the scattering of He + by Ne journal August 1971
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The Passage of Positive Ions through Gases journal October 1933
Electron capture in slow collisions journal June 1958
The Intersection of Potential Energy Surfaces in Polyatomic Molecules journal June 1975
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Charge transfer of multiply charged ions at thermal energies journal March 1981
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Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules journal September 2003
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Revised Born-Oppenheimer approach and a reprojection method for inelastic collisions journal December 2010
Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling journal October 2018
Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory journal March 2010
Pointer basis of quantum apparatus: Into what mixture does the wave packet collapse? journal September 1981
Second-Quantized Surface Hopping journal October 2014
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