Corpus ID: 236447781

Analytic energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction

  title={Analytic energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction},
  author={Keita Arimitsu and Yuya O Nakagawa and Sho Koh and Wataru Mizukami and Qi Gao and Takao Kobayashi},
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and theories. The best theoretical way so far to analyze photochemical reactions at the level of ab initio electronic structure is the state-averaged multi-configurational selfconsistent field (SA-MCSCF) method. However, the exponential computational cost of… Expand
2 Citations

Figures and Tables from this paper

Analytical Ground- and Excited-State Gradients for Molecular Electronic Structure Theory from Hybrid Quantum/Classical Methods
We develop analytical gradients of groundand excited-state energies with respect to system parameters including the nuclear coordinates for the hybrid quantum/classical multistate contractedExpand
Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver
Saad Yalouz, 2, ∗ Emiel Koridon, ∗ Bruno Senjean, † Benjamin Lasorne, ‡ Francesco Buda, and Lucas Visscher Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, NL-1081 HV, Amsterdam, TheExpand


Subspace-search variational quantum eigensolver for excited states
The variational quantum eigensolver (VQE), a variational algorithm to obtain an approximated ground state of a given Hamiltonian, is an appealing application of near-term quantum computers. TheExpand
Variational Quantum Computation of Excited States
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantumExpand
Conical intersections and double excitations in time-dependent density functional theory
There is a clear need for computationally inexpensive electronic structure theory methods which can model excited state potential energy surfaces. Time-dependent density functional theory (TDDFT) hasExpand
Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver.
We develop an extension of the variational quantum eigensolver (VQE) algorithm-multistate contracted VQE (MC-VQE)-that allows for the efficient computation of the transition energies between theExpand
Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm
The variational quantum eigensolver is one of the most promising approaches for performing chemistry simulations using noisy intermediate-scale quantum (NISQ) processors. The efficiency of thisExpand
Multiconfigurational Quantum Chemistry
Publisher Summary This chapter provides a brief overview of the multiconfigurational approach in quantum chemistry. The method has been developed for studies of problems where a single configurationExpand
Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.
The resulting DMRG-CASSCF method is used to study the low-lying excited states of the all-trans polyenes up to C24H26 as well as beta-carotene, correlating with near-exact accuracy the optimized complete pi-valence space with up to 24 active electrons and orbitals. Expand
Can coupled-cluster theory treat conical intersections?
The consequences of anti-Hermitian contributions to the coupling matrix element between near-degenerate states such as linear dependent eigenvectors and complex eigenvalues are examined. Expand
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach.
The n-electron valence state perturbation theory is reformulated in a quasidegenerate (QD) approach and the QD-NEVPT2 is shown to be a useful tool for systems where the energies and oscillator strengths can be strongly influenced by the mixing of states of different nature. Expand
Communication: extended multi-state complete active space second-order perturbation theory: energy and nuclear gradients.
The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky, is combined with internally contracted multi-state complete active space second-order perturbations theory (XMS-CASPT2) and guarantees invariance of the theory with respect to unitary rotations of the reference functions. Expand