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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Journal Article · · The Journal of Physical Chemistry A
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  1. Univ. College London (United Kingdom)
  2. Univ. of Bristol (United Kingdom)
  3. Universität Hamburg (Germany). Hamburg Center for Ultrafast Imaging; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
  4. Univ. of Warsaw (Poland)
  5. Université de Reims Champagne-Ardenne, Reims (France)
  6. Aix Marseille Univ. (France)
  7. University of Tunis El Manar, Tunis (Tunisia). Laboratoire de Spectroscopie Atomique, Moléculaire et Applications (LSAMA)
  8. Rudjer Bošković Institute, Zagreb (Croatia)
  9. Univ. of Sydney, NSW (Australia)
  10. Universidad Nacional de Quilmes, Bernal (Argentina); CONICET, Bernal (Argentina)
  11. Univ. of Hamburg (Germany)
  12. Univ. of Vienna (Austria)
  13. Univ. of Pisa (Italy)
  14. Univ. of Salamanca (Spain)
  15. Indian Inst. of Technology (IIT), Bombay (India)
  16. Univ. of Bristol (United Kingdom); University of Chemistry and Technology, Prague (Czech Republic)
  17. Univ. of Oxford (United Kingdom)
  18. South China Normal University (SCNU), Guangzhou (China)
  19. Univ. of California, Merced, CA (United States)
  20. Université Paris-Saclay, Orsay (France)
  21. Sorbonne Univ., Paris (France)
  22. Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)
  23. Rutgers University, Newark, NJ (United States)
  24. Ulsan National Institute of Science and Technology (UNIST), Ulsan (Korea, Republic of)
  25. Heinrich-Heine-Universität, Düsseldorf (Germany)
  26. Italian Inst. of Technology (IIT), Genoa (Italy)
  27. Univ. of Nottingham (United Kingdom)
  28. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
  29. New York Univ. (NYU), NY (United States)
  30. Univ. Autonoma de Madrid (Spain)
  31. Aix Marseille Univ. (France); Université Paris-Saclay, Orsay (France)
+ Show Author Affiliations
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set.
Research Organization:
Univ. of California, Merced, CA (United States)
Sponsoring Organization:
Agence Nationale de la Recherche; American Chemical Society; Australian Research Council; Czech Science Foundation; European Commission; German Research Foundation (DFG); Hrvatska Zaklada za Znanost; Leverhulme Trust; Narodowe Centrum Nauki; National Science Foundation; UK Research and Innovation; US Office of Naval Research (ONR); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0024267
OSTI ID:
2575648
Journal Information:
The Journal of Physical Chemistry A, Journal Name: The Journal of Physical Chemistry A Journal Issue: 31 Vol. 129; ISSN 1089-5639; ISSN 1520-5215
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model journal June 2009
Excited state surfaces in density functional theory: A new twist on an old problem journal January 2009
Nonproduct quadrature grids for solving the vibrational Schrödinger equation journal November 2009
On the origin of ultrafast nonradiative transitions in nitro-polycyclic aromatic hydrocarbons: Excited-state dynamics in 1-nitronaphthalene journal December 2009
Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF journal June 2010
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory journal August 2010
Including quantum decoherence in surface hopping journal October 2010
Benchmarks of electronically excited states: Basis set effects on CASPT2 results journal November 2010
A new approach to decoherence and momentum rescaling in the surface hopping algorithm journal January 2011
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application journal April 2011
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods journal August 2011
Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation journal November 2011
Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution journal November 2011
Mapping quantum-classical Liouville equation: Projectors and trajectories journal February 2012
A classical analog for electronic degrees of freedom in nonadiabatic collision processes journal April 1979
Generalized discrete variable approximation in quantum mechanics journal February 1985
Femtosecond real‐time observation of wave packet oscillations (resonance) in dissociation reactions journal May 1988
Use of the discrete variable representation in the quantum dynamics by a wave packet propagation: Predissociation of NaI(1Σ+) →NaI(0+)→Na(2S)+I(2P) journal March 1989
A quantum mechanical study of predissociation dynamics of NaI excited by a femtosecond laser pulse journal June 1989
Dissociation of methanol and ethanol activated by a chemical reaction or by light journal December 1989
Molecular dynamics with electronic transitions journal July 1990
Proton transfer in solution: Molecular dynamics with quantum transitions journal September 1994
Nonadiabatic effects on the charge transfer rate constant: A numerical study of a simple model system journal June 1995
Methods for molecular dynamics with nonadiabatic transitions journal January 1995
Tensor propagator for iterative quantum time evolution of reduced density matrices. I. Theory journal March 1995
Nonperturbative approach to femtosecond spectroscopy: General theory and application to multidimensional nonadiabatic photoisomerization processes journal September 1995
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes journal November 1995
Semiclassical initial value representation for electronically nonadiabatic molecular dynamics journal April 1997
Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solution journal December 2012
Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation journal December 2012
Decoherence-induced surface hopping journal December 2012
Perspective: Nonadiabatic dynamics theory journal December 2012
Ring polymer molecular dynamics with surface hopping journal December 2012
Quantum-classical path integral. I. Classical memory and weak quantum nonlocality journal December 2012
Semiclassical theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation journal November 1998
Mixed quantum-classical dynamics journal May 1999
Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method journal August 1999
The multiconfiguration time-dependent Hartree method generalized to the propagation of density operators journal November 1999
Mixed quantum-classical surface hopping dynamics journal April 2000
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics journal July 2013
Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes journal September 2013
Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes journal December 2013
Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions journal January 2014
Landau–Zener type surface hopping algorithms journal June 2014
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics journal August 2014
Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations journal March 2015
Semiclassical modelling of finite-pulse effects on non-adiabatic photodynamics via initial condition filtering: The predissociation of NaI as a test case journal May 2015
Using multi-dimensional Smolyak interpolation to make a sum-of-products potential journal July 2015
Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces journal December 2015
Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes journal March 2016
Generalized quantum master equations in and out of equilibrium: When can one win? journal May 2016
Perspective: Fundamental aspects of time-dependent density functional theory journal June 2016
Wave packet dynamics in the optimal superadiabatic approximation journal June 2016
FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials journal August 2016
Unphysical divergences in response theory journal October 2016
Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses journal November 2016
Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations journal December 2017
Generalization of fewest-switches surface hopping for coherences journal March 2018
MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces journal April 2018
The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations journal September 2018
Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models journal November 2018
On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics journal February 2019
Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine journal April 2019
Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) journal May 2019
Open system dynamics using Gaussian-based multiconfigurational time-dependent Hartree wavefunctions: Application to environment-modulated tunneling journal June 2019
Spin-mapping approach for nonadiabatic molecular dynamics journal July 2019
Generalized spin mapping for quantum-classical dynamics journal February 2020
Green’s function methods for single molecule junctions journal March 2020
A comparative review of time-resolved x-ray and electron scattering to probe structural dynamics journal May 2024
Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation journal July 2020
NWChem: Past, present, and future journal May 2020
Recent developments in the general atomic and molecular electronic structure system journal April 2020
Numerically “exact” approach to open quantum dynamics: The hierarchical equations of motion (HEOM) journal July 2020
Low-rank sum-of-products finite-basis-representation (SOP-FBR) of potential energy surfaces journal December 2020
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory journal November 2020
A partially linearized spin-mapping approach for nonadiabatic dynamics. II. Analysis and comparison with related approaches journal November 2020
Quantum–classical nonadiabatic dynamics of Floquet driven systems journal March 2021
Validating fewest-switches surface hopping in the presence of laser fields journal April 2021
Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane journal March 2021
How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation? journal March 2021
AIMSWISS—Ab initio multiple spawning with informed stochastic selections journal June 2021
Nuclear–electronic orbital methods: Foundations and prospects journal July 2021
Ab initio symmetric quasi-classical approach to investigate molecular Tully models journal August 2021
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase journal April 2022
Independent trajectory mixed quantum-classical approaches based on the exact factorization journal May 2022
Quasiclassical approaches to the generalized quantum master equation journal December 2022
Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR) journal March 2023
A mapping approach to surface hopping journal March 2023
Energy-conserving coupled trajectory mixed quantum–classical dynamics journal April 2023
PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics journal June 2023
Tree tensor network state approach for solving hierarchical equations of motion journal June 2023
A multi-state mapping approach to surface hopping journal September 2023
Propagating multi-dimensional density operators using the multi-layer-ρ multi-configurational time-dependent Hartree method journal November 2023
Quantum and classical molecular dynamics for H atom scattering from graphene journal November 2023
Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory journal December 2023
Stabilized coupled trajectory mixed quantum–classical algorithm with improved energy conservation: CTMQC-EDI journal December 2023
Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states journal February 2024
Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods journal April 2024
Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning journal June 2024
Non-adiabatic direct quantum dynamics using force fields: Toward solvation journal May 2024
A size-consistent multi-state mapping approach to surface hopping journal June 2024
A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces journal June 2024
Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings journal October 2024
Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems journal November 2024
Dynamics of high-dimensional quantum systems coupled to a harmonic bath. General theory and implementation via multiconfigurational wave packets and truncated hierarchical equations for the mean-fields journal October 2024
Photoexcited dynamics of the valence states of norbornadiene journal March 2025
Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry journal February 2025
Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation journal March 2025
Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry journal April 2007
Polynomial-time quantum algorithm for the simulation of chemical dynamics journal November 2008
Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: Experiment validates theory journal June 2012
Excited-state proton transfer relieves antiaromaticity in molecules journal September 2019
Ultrafast X-ray scattering offers a structural view of excited-state charge transfer journal May 2021
Quantum computation of stopping power for inertial fusion target design journal May 2024
Conical intersections and double excitations in time-dependent density functional theory journal March 2006
Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2 journal February 2010
A tensor network view of multilayer multiconfiguration time-dependent Hartree methods journal February 2024
A variational solution of the time-dependent Schrodinger equation journal January 1964
Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions journal March 2017
Applications of ultrafast spectroscopy to sunscreen development, from first principles to complex mixtures journal April 2019
Data analysis in transient electronic spectroscopy – an experimentalist's view journal April 2020
Brighter, faster, stronger: ultrafast scattering of free molecules journal December 2022
Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals journal June 2024
Time-Dependent Density-Functional Theory book December 2011
Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics
  • Avagliano, Davide; Lorini, Emilio; González, Leticia
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 380, Issue 2223 https://doi.org/10.1098/rsta.2020.0381
journal March 2022
Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods
  • Coonjobeeharry, J.; Spinlove, K. E.; Sanz Sanz, C.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 380, Issue 2223 https://doi.org/10.1098/rsta.2020.0386
journal March 2022
Laser-field-induced surface-hopping method for the simulation and control of ultrafast photodynamics journal May 2009
Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach journal May 2010
Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory journal February 2012
Floquet surface hopping: Laser-driven dissociation and ionization dynamics of H 2 + journal May 2016
Surface hopping in laser-driven molecular dynamics journal June 2017
Unifying time evolution and optimization with matrix product states journal October 2016
Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat journal July 2009
Efficient Simulation of Strong System-Environment Interactions journal July 2010
Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function journal September 2010
Frequency Dependence of the Exact Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory journal February 2014
Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes journal August 2015
Mapping the Complete Reaction Path of a Complex Photochemical Reaction journal May 2018
Efficient Simulation of Finite-Temperature Open Quantum Systems journal August 2019
Nonadiabatic Molecular Quantum Dynamics with Quantum Computers journal December 2020
Femtosecond Electronic and Hydrogen Structural Dynamics in Ammonia Imaged with Ultrafast Electron Diffraction journal October 2023
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems journal December 2023
Long-Lived Electronic Coherences in Molecules journal December 2023
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics journal October 2005
Structural Determination of a Short-Lived Excited Iron(II) Complex by Picosecond X-Ray Absorption Spectroscopy journal February 2007
Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles journal February 2020
Recent Advances in 2D IR Spectroscopy Driven by Advances in Ultrafast Technology journal July 2019
Responding to the growing issue of research reproducibility journal November 2018
Practical guides for x-ray photoelectron spectroscopy: First steps in planning, conducting, and reporting XPS measurements journal May 2019
Assessment of the frequency and nature of erroneous x-ray photoelectron spectroscopy analyses in the scientific literature journal December 2020
Molecular Basis of Visual Excitation journal October 1968
Laser Femtochemistry journal December 1988
Picosecond Chemistry journal October 1976
Reproducibility in density functional theory calculations of solids journal March 2016
Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction journal May 2020
Survey of the hierarchical equations of motion in tensor-train format for non-Markovian quantum dynamics journal July 2023
Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model journal July 2023
Conical Intersections: Electronic Structure, Dynamics and Spectroscopy book July 2004
The Multi-Mode Vibronic-Coupling Approach book July 2004
Time Evolution of a Quantum System in Contact with a Nearly Gaussian-Markoffian Noise Bath journal January 1989
Understanding the Surface Hopping View of Electronic Transitions and Decoherence journal May 2016
Understanding and Controlling Intersystem Crossing in Molecules journal April 2021
Ultrafast Imaging of Molecules with Electron Diffraction journal April 2022
Modeling Spin-Crossover Dynamics journal April 2021
Isomerization Through Conical Intersections journal May 2007
Progress in the Theory of Mixed Quantum-Classical Dynamics journal May 2006
Quantum Statistical Mechanics book March 2018
Dynamics of proton tunneling in Hydrogen-Bonded systems through Green's function formalism journal July 2024
Quantum simulation of real-space dynamics journal November 2022
Simulation of Nuclear Quantum Effects in Condensed Matter Systems via Quantum Baths journal May 2022
Excited-State Intramolecular Proton Transfer: A Short Introductory Review journal March 2021
Quantum Simulation of Spin-Boson Models with Structured Bath preprint January 2024
Experimental Quantum Simulation of Chemical Dynamics preprint January 2024
Quantum Algorithm for Vibronic Dynamics: Case Study on Singlet Fission Solar Cell Design preprint January 2024
A coupled-trajectory approach for decoherence, frustrated hops and internal consistency in surface hopping preprint January 2024
Advantages and Limitations of Landau-Zener Surface Hopping Dynamics journal January 2024

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benchmarking
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