US 12,424,302 B2
Accelerated molecular dynamics simulation method on a quantum-classical hybrid computing system
Pradeep Niroula, College Park, MD (US); Wengang Zhang, Gaithersburg, MD (US); and Yunseong Nam, North Bethesda, MD (US)
Assigned to IONQ, INC., College Park, MD (US)
Filed by IONQ, INC., College Park, MD (US)
Filed on Jan. 29, 2021, as Appl. No. 17/162,566.
Claims priority of provisional application 62/967,388, filed on Jan. 29, 2020.
Prior Publication US 2021/0233617 A1, Jul. 29, 2021
Int. Cl. G16C 10/00 (2019.01); G06F 17/14 (2006.01); G06F 30/20 (2020.01); G06N 10/60 (2022.01); G06F 111/10 (2020.01)
CPC G16C 10/00 (2019.02) [G06F 17/14 (2013.01); G06F 30/20 (2020.01); G06N 10/60 (2022.01); G06F 2111/10 (2020.01)] 17 Claims
OG exemplary drawing
 
1. A method of performing computation using a hybrid quantum-classical computing system comprising a classical computer and a quantum processor, comprising:
computing, by use of the classical computer and the quantum processor comprising a first register of a plurality of qubits, a second register of a plurality of qubits, and a third register of a plurality of qubits, multiple energies of a group of interacting particles of a molecular dynamics system that each have a particle index based on an Ewald summation method, the multiple energies comprising short-range inter-particle interaction energies, self-energies, and long-range inter-particle interaction energies, the computing of the multiple energies including:
computing long-range inter-particle interaction energies based on Fourier transformations to the quantum processor, the computing of the long-range inter-particle interaction energies including:
applying a first operation to the first register encoding the particle indices to transform the quantum processor from an initial state to an initial superposition state of the particle indices;
applying a second operation to the second register encoding positions of the interacting particles, and a third operation to the third register encoding charges of the interacting particles to transform the quantum processor from the initial superposition state of the particle indices to an intermediate superposition state;
applying a combination of single-qubit operations to the third register to transform the quantum processor from the intermediate superposition state to a phased intermediate superposition state, wherein the charges of the interacting particles are encoded in phases of the phased intermediate superposition state and the third register; and
applying an inverse operation of the third operation to the third register to transform the quantum processor from the phased intermediate superposition state to a charge-position encoded state; and
outputting, by use of the classical computer, the computed sum of the short-range inter-particle interaction energies, the self-energies of the system, and the long-range inter-particle interaction energies as a total inter-particle interaction energies of the molecular dynamics system.