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Journal of Mathematical Chemistry

Harmonic oscillator tensors. III: Efficient algorithms for evaluating matrix elements of vibrational operators

Pancracio Palting, Shan‐Tao Lai, Ying Nan Chiu, Jorge Ricardo Letelier

Published Jun 1, 1997• 9 citations
Publisher
DOI
10.1023/a:1019101914841

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Abstract It is shown that the Heisenberg Lie algebra of the nondegenerate harmonic oscillator leads to a basis {J+, J0, J−} of LASU(2). The Hamiltonian of the system is proportional to J0, and the basis elements give rise to irreducible tensors in the associative enveloping algebra of the Heisenberg Lie algebra. The construction of these irreducible tensors is studied with special attention being paid to the case in which they act upon a single vector space spanned by the harmonic oscillator basis functions. A tensor coupling rule is developed, and useful application is made of it in the calculation of general expressions for vibrational operators and their matrix elements. Throughout, the value of the additional algebraic quantum numbers (l, m) is emphasized.

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Abstract Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials. Most studies so far have been devoted to the quantum treatment of electronic structure, for which the transformation of fermionic operators into the qubit space is quite transparent. In contrast, only a few were directed to the quantum treatment of vibrational structure, which at the moment remains not devoid of unknowns. When simulating an anharmonic vibrational mode under bosonic second quantization, the biggest problem, which we analyze in detail in the present work, is the disruption of the resolution of the identity when truncating the infinite harmonic-oscillator basis set of primitive modals and how this alters the canonical commutation relation. This may lead to serious incorrectness in the evaluation of the Hamiltonian matrix elements when assembling them from finite matrix products, which eventually entail a nonvariational behavior with respect to the finite size of the computational basis. As we show here, a simple cure occurs to be obtained upon using Wick's normal order, for reasons that are not standardly evoked. We also provide a detailed comparison between the boson-to-qubit unary and binary mappings under two different representations: one for the bosonic ladder operators within the harmonic-oscillator primitive basis, and one for the so-called n-mode representation within any type of computational basis. In addition, we discuss the impact of choosing an adequate primitive basis set in terms of quantum computing with respect to its variational convergence efficiency (number of basis functions, hence of qubits) and as regards the magnitude of the 1-norm of the encoded Hamiltonian (a measure of the computational complexity of the quantum algorithm). Such fundamental aspects are illustrated numerically on a one-dimensional anharmonic Hamiltonian model corresponding to a symmetric double-well potential, of interest both for vibrational spectroscopy and chemical reactivity, and which is a challenging situation for numerical convergence due to fine tunneling splitting.

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Semiclassical matrix mechanics. I. The harmonic oscillator

Richard M. More

Matrices of dynamical variables of the one-dimensional harmonic oscillator are calculated by a new semiclassical method formulated by More and Warren. The results are semiclassical matrices Xn, m, Pn, m, etc., which i) exactly obey selection rules for zero matrix-elements, ii) are very accurate, circa 1 %, for nonzero matrix-elements, iii) which diagonalize the Hamiltonian H, and iv) which exactly satisfy the Heisenberg commutation relations and equations of motion. These statements are true for matrix-elements Fn, m with m ≽ n. The results show that most of the quantum physics is contained in the extended semiclassical theory.

Journal de physique•Jan 1, 1990•2 citations
Abstract It is shown that the Heisenberg Lie algebra of the nondegenerate harmonic oscillator leads to a basis {J+, J0, J−} of LASU(2). The Hamiltonian of the system is proportional to J0, and the basis elements give rise to irreducible tensors in the associative enveloping algebra of the Heisenberg Lie algebra. The construction of these irreducible tensors is studied with special attention being paid to the case in which they act upon a single vector space spanned by the harmonic oscillator basis functions. A tensor coupling rule is developed, and useful application is made of it in the calculation of general expressions for vibrational operators and their matrix elements. Throughout, the value of the additional algebraic quantum numbers (l, m) is emphasized.
Abstract Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials. Most studies so far have been devoted to the quantum treatment of electronic structure, for which the transformation of fermionic operators into the qubit space is quite transparent. In contrast, only a few were directed to the quantum treatment of vibrational structure, which at the moment remains not devoid of unknowns. When simulating an anharmonic vibrational mode under bosonic second quantization, the biggest problem, which we analyze in detail in the present work, is the disruption of the resolution of the identity when truncating the infinite harmonic-oscillator basis set of primitive modals and how this alters the canonical commutation relation. This may lead to serious incorrectness in the evaluation of the Hamiltonian matrix elements when assembling them from finite matrix products, which eventually entail a nonvariational behavior with respect to the finite size of the computational basis. As we show here, a simple cure occurs to be obtained upon using Wick's normal order, for reasons that are not standardly evoked. We also provide a detailed comparison between the boson-to-qubit unary and binary mappings under two different representations: one for the bosonic ladder operators within the harmonic-oscillator primitive basis, and one for the so-called n-mode representation within any type of computational basis. In addition, we discuss the impact of choosing an adequate primitive basis set in terms of quantum computing with respect to its variational convergence efficiency (number of basis functions, hence of qubits) and as regards the magnitude of the 1-norm of the encoded Hamiltonian (a measure of the computational complexity of the quantum algorithm). Such fundamental aspects are illustrated numerically on a one-dimensional anharmonic Hamiltonian model corresponding to a symmetric double-well potential, of interest both for vibrational spectroscopy and chemical reactivity, and which is a challenging situation for numerical convergence due to fine tunneling splitting.
Matrices of dynamical variables of the one-dimensional harmonic oscillator are calculated by a new semiclassical method formulated by More and Warren. The results are semiclassical matrices Xn, m, Pn, m, etc., which i) exactly obey selection rules for zero matrix-elements, ii) are very accurate, circa 1 %, for nonzero matrix-elements, iii) which diagonalize the Hamiltonian H, and iv) which exactly satisfy the Heisenberg commutation relations and equations of motion. These statements are true for matrix-elements Fn, m with m ≽ n. The results show that most of the quantum physics is contained in the extended semiclassical theory.