Full-quantum molecular simulation method based on quantum computer

Abstract

The embodiment of the invention provides a full-quantum molecular simulation method based on a quantum computer. The method comprises the following steps: giving geometric coordinates of atoms in a molecule, calculating a molecular Hamiltonian quantity, and preprocessing the molecular Hamiltonian quantity into a bit Hamiltonian quantity of a Hilbert space; constructing a quantum circuit by utilizing a quantum gradient descent algorithm, executing a quantum circuit diagram on a quantum computer, and obtaining a quantum final state when the initial quantum state passes through the quantum circuit; and the quantum tail state approaching to the ground state of the Hamiltonian quantity, carrying out iteration continuously to obtain the ground state and ground state energy of the bit Hamiltonianquantity which can determine most properties of molecules.

Description

technical field [0001] The invention relates to the fields of quantum calculation and quantum chemistry, in particular to a quantum computer-based full quantum molecular simulation method. Background technique [0002] Efficient molecular simulations are potentially of great value to fields ranging from biomolecular pharmaceuticals to energy. Developing a new drug takes an average of 10-12 years and costs about $1.4 billion. R&D expenses in the general pharmaceutical industry account for 10% of corporate sales. In the field of energy, such as the research and development of solar cells, in the production of chemical fertilizers, which account for 2% of global energy consumption, molecular simulation also plays an important role. The impact of finding high-efficiency solar cells and low-energy fertilizer synthesis methods on energy and the environment is very profound. [0003] Molecular simulation is an important part of quantum chemistry. The core issue in quantum chemis...

AI Technical Summary

Problems solved by technology

Such a method requires continuous data interaction between the classical computer and the quantum computer during the calculation process, and its computational complexity is relatively high.

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