Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study. Issue 18 (22nd June 2016)

• Record Type: Journal Article
• Authors: Veis, Libor; Višňák, Jakub; Nishizawa, Hiroaki; Nakai, Hiromi; Pittner, Jiří
• Is Part Of: International journal of quantum chemistry. Volume 116:Issue 18(2016)
• Page Start: 1328
• Page End: 1336
• Publication Date: 2016-06-22
• Subjects: quantum computing -- phase estimation -- nuclear orbital plus molecular orbital method -- Born‐Oppenheimer approximation; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25176
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract : We present an efficient quantum algorithm for beyond‐Born–Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital method. We give the details of the algorithm and demonstrate its performance by classical simulations. Two isotopomers of the hydrogen molecule (H2, HT) were chosen as representative examples and calculations of the lowest rotationless vibrational transition energies were simulated. © 2016 Wiley Periodicals, Inc. Abstract : While the best known classical algorithm for full configuration interaction scales exponentially, algorithms for a quantum computer provide polynomial scaling (i.e. are efficient). This also allows for efficient beyond‐Born‐Oppenheimer full configuration interaction calculations. Two isotopomers of the hydrogen molecule (H2, HT) were chosen as representative examples and calculations of the lowest rotationless vibrational transition energies were simulated.