Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators.

Area of Science:

• Quantum Computing
• Computational Chemistry
• Quantum Mechanics

Background:

• Accurate computational determination of chemical, materials, biological, and atmospheric properties is crucial for health and environmental issues.
• Current quantum mechanical methods face limitations due to steep computational scaling, particularly in electron correlation, nuclear dynamics, and molecular flexibility.
• Existing quantum hardware applications for chemistry have primarily addressed electron correlation.

Purpose of the Study:

• To develop a novel framework for solving quantum chemical nuclear dynamics problems.
• To enable the application of quantum spin-lattice simulators to nuclear dynamics.
• To overcome the computational scaling limitations of traditional quantum mechanical methods.

Main Methods:

• Mapping quantum chemical nuclear dynamics to quantum spin-lattice simulators.
• Constructing a Hamiltonian for nuclear degrees of freedom on a Born-Oppenheimer surface for a hydrogen-bonded system.
• Transforming the molecular Hamiltonian to a generalized Ising model Hamiltonian.
• Determining local fields and spin-spin couplings for Hamiltonian matching.
• Developing a protocol to extract Ising Hamiltonian parameters from potential energy surfaces and kinetic energy operators.

Main Results:

• A framework enabling the solution of quantum chemical nuclear dynamics via quantum spin-lattice simulators was established.
• A method to transform molecular nuclear dynamics problems into generalized Ising models was demonstrated.
• A protocol for parameter extraction from quantum chemical data for the Ising model was described.

Conclusions:

• This approach offers a paradigm shift in studying quantum nuclear dynamics.
• It opens possibilities for solving both electronic structure and nuclear dynamics using quantum computing systems.
• The framework has the potential to significantly advance computational chemistry and its applications.