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Nuclear Physics A

Algebraic methods in quantum mechanics with applications to nuclear and molecular structure

FRANCESCO IACHELLO

Published Jul 1, 1993• 25 citations
Publisher
DOI
10.1016/0375-9474(93)90080-h

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Quantum Mechanics will enthuse graduate students and researchers and equip them with effective methodologies for challenging applications in atomic, molecular, and optical sciences and in condensed matter and nuclear physics also. This book attempts to make fundamental principles intuitively appealing. It will assist readers in learning difficult methods. Exposition of fundamental principles includes a discussion on position-momentum and energy-time uncertainty, angular momentum algebra, parity, bound and unbound eigenstates of an atom, approximation methods, time-reversal symmetry in collisions, and on a measurable time delay in scattering. It also provides an early introduction to Feynman path integrals and to geometric phase. A novel Lambert-W method to solve quantum mechanical problems is also introduced. It seeks to enable readers gain confidence in applying methods of non-relativistic and relativistic quantum theory rigorously to problems on atomic structure and dynamics, spectroscopy and quantum collisions, and problems on introductory quantum information processing and computing.
High Resolution Image Download MS PowerPoint Slide A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is optimized by the imaginary time evolution method. The numerical demonstrations with a two-dimensional H 2 + system and a H–C–N system exemplify two possible advantages of our proposed method: (1) the optimized nuclear positions can be specified with a small number of observations (quantum measurements) and (2) the global minimum structure of nuclei can be obtained without starting from any sophisticated initial structure and getting stuck in the local minima. This method is considered to be suitable for quantum computers, the development of which will realize its application as a powerful method.
The accurate computational determination of chemical, materials, biological, and atmospheric properties has a critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of quantum mechanical methods. The complexity of quantum chemical studies arises from the steep algebraic scaling of electron correlation methods and the exponential scaling in studying nuclear dynamics and molecular flexibility. To date, efforts to apply quantum hardware to such quantum chemistry problems have focused primarily on electron correlation. Here, we provide a framework that allows for the solution of quantum chemical nuclear dynamics by mapping these to quantum spin-lattice simulators. Using the example case of a short-strong hydrogen-bonded system, we construct the Hamiltonian for the nuclear degrees of freedom on a single Born-Oppenheimer surface and show how it can be transformed to a generalized Ising model Hamiltonian. We then demonstrate a method to determine the local fields and spin-spin couplings needed to identically match the molecular and spin-lattice Hamiltonians. We describe a protocol to determine the on-site and intersite coupling parameters of this Ising Hamiltonian from the Born-Oppenheimer potential and nuclear kinetic energy operator. Our approach represents a paradigm shift in the methods used to study quantum nuclear dynamics, opening the possibility to solve both electronic structure and nuclear dynamics problems using quantum computing systems.