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Title: Quantum simulation of conical intersections

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI: https://doi.org/10.1039/D4CP00391H · OSTI ID:2335504

We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems.

Sponsoring Organization:
USDOE
Grant/Contract Number:
NONE; SC0019215
OSTI ID:
2335504
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 15 Vol. 26; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (78)

Accurate singlet–triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation journal April 2021
A quantum algorithm for evolving open quantum dynamics on quantum computing devices journal February 2020
Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH3(A) leading to the NH(X3Σ, a1Δ) + H2 channel journal January 2022
Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems journal July 2022
Dynamics at Conical Intersections journal April 2018
Quantum simulation of bosons with the contracted quantum eigensolver journal October 2023
Molecular Quantum Dynamics: A Quantum Computing Perspective journal November 2021
Neural network based coupled diabatic potential energy surfaces for reactive scattering journal August 2017
Diabolical conical intersections journal October 1996
Electronic excited states from a variance-based contracted quantum eigensolver journal August 2023
Radiationless Decay of Excited States of Uracil through Conical Intersections journal September 2004
Interpolation of diabatic potential energy surfaces journal January 2004
Quantum-classical hybrid algorithm for the simulation of all-electron correlation journal December 2021
Constructing Diabatic Potential Energy Matrices with Neural Networks Based on Adiabatic Energies and Physical Considerations: Toward Quantum Dynamic Accuracy journal May 2023
Diabatic and adiabatic representations: Electronic structure caveats journal March 2019
Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O2 ↔ HO + O Reaction journal May 2023
On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure journal October 1993
Quantum Solver of Contracted Eigenvalue Equations for Scalable Molecular Simulations on Quantum Computing Devices journal February 2021
On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment journal September 2019
Resolving correlated states of benzyne with an error-mitigated contracted quantum eigensolver journal February 2022
Isomerization Through Conical Intersections journal May 2007
Can coupled-cluster theory treat conical intersections? journal July 2007
Conical intersection seams in spin–orbit coupled systems with an even number of electrons: A numerical study based on neural network fit surfaces journal November 2021
Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions journal January 2019
A hybrid quantum algorithm to detect conical intersections journal February 2024
A Local Diabatisation Method for Two-State Adiabatic Conical Intersections journal January 2024
A state-averaged orbital-optimized hybrid quantum–classical algorithm for a democratic description of ground and excited states journal January 2021
Nonadiabatic Events and Conical Intersections journal May 2011
Accurate nonadiabatic dynamics journal January 2016
Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection journal June 2014
Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of trans-3,4-Dimethyl-1,2-dioxetane journal February 2024
The geometric phase in molecular systems journal January 1992
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
A quantum chemical determination of diabatic states journal September 1993
Impact of Diabolical Singular Points on Nonadiabatic Dynamics and a Remedy: Photodissociation of Ammonia in the First Band journal September 2020
Conditions for the definition of a strictly diabatic electronic basis for molecular systems journal December 1982
Molecular dynamics with electronic transitions journal July 1990
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations journal April 1996
Conical intersections in triplet excited states of methylene from the anti-Hermitian contracted Schrödinger equation journal April 2010
Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach journal August 2017
Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,2 1 A states of methylamine journal October 2018
Multireference many-electron correlation energies from two-electron reduced density matrices computed by solving the anti-Hermitian contracted Schrödinger equation journal November 2007
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics journal May 2012
Beyond Born–Oppenheimer theory for spectroscopic and scattering processes journal October 2019
Direct observation of geometric-phase interference in dynamics around a conical intersection journal August 2023
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation journal November 2018
ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “N” Dimensional Sub-Hilbert Space journal January 2020
Photoexcited conversion of gauche -1,3-butadiene to bicyclobutane via a conical intersection: Energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation journal July 2011
Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue journal January 2016
Photoexcited tautomerization of vinyl alcohol to acetylaldehydevia a conical intersection from contracted Schrödinger theory journal January 2012
Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H3+ journal February 2007
Quantum Simulation of Open Quantum Systems Using a Unitary Decomposition of Operators journal December 2021
Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction journal January 2022
Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements journal January 1996
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization journal September 2022
Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods journal January 2018
Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H3+ journal November 2014
Nonadiabatic Molecular Quantum Dynamics with Quantum Computers journal December 2020
Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure journal June 2013
Higher order (A+E)⊗e pseudo-Jahn–Teller coupling journal May 2005
Conical Intersection of the Ground and First Excited States of Water: Energies and Reduced Density Matrices from the Anti-Hermitian Contracted Schrödinger Equation journal December 2011
Anti-Hermitian part of the contracted Schrödinger equation for the direct calculation of two-electron reduced density matrices journal February 2007
Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems journal February 2002
Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling journal April 2022
Complex ground-state and excitation energies in coupled-cluster theory journal August 2021
The direct calculation of diabatic states based on configurational uniformity journal January 2001
A quantum computing view on unitary coupled cluster theory journal January 2022
High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics journal January 2021
Light-induced conical intersections in polyatomic molecules: General theory, strategies of exploitation, and application journal October 2013
Ab Initio Nonadiabatic Quantum Molecular Dynamics journal February 2018
Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver journal January 2022
What is the Mechanism of H3+ Formation from Cyclopropane? journal October 2023
A study of conical intersections for the H3+ system journal May 2006
Anti-Hermitian Contracted Schrödinger Equation: Direct Determination of the Two-Electron Reduced Density Matrices of Many-Electron Molecules journal October 2006
Accurate quantum dynamics of electronically nonadiabatic chemical reactions in the DH2+ system journal January 2002
Studies of the Jahn-Teller effect .II. The dynamical problem
  • Longuet-Higgins, Hugh Christopher; Öpik, U.; Lecorney Pryce, Maurice Henry
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 244, Issue 1236, p. 1-16 https://doi.org/10.1098/rspa.1958.0022
journal February 1958
Understanding the Surface Hopping View of Electronic Transitions and Decoherence journal May 2016
Conical Intersections: Electronic Structure, Dynamics and Spectroscopy book July 2004