Accelerated molecular dynamics simulation method on a computing system

Patent metadata

Field	Value
Publication number	US-12430484-B2
Application number	US-202117531366-A
Country	US
Kind code	B2
Filing date	Nov 19, 2021
Priority date	Dec 22, 2020
Publication date	Sep 30, 2025
Grant date	Sep 30, 2025

Abstract

A method of performing a computational process includes transforming, a first register of a quantum processor to a charge encoded state in which charges of interacting particles to be simulated are encoded, transforming a second register of the quantum processor to a position encoded state in which positions of the interacting particles are encoded, performing a first phase shift operation, including shifting a phase of the first and second registers by kinetic energies of the interacting particles, performing a second phase shift operation, including shifting the phase of the first and second registers by pair-wise Coulomb potential energies of the interacting particles, measuring the phase of the first and second registers, transmitting the measured phase of the first and second registers to a classical computer, and the measured phase including a sum of the kinetic energies and the pair-wise Coulomb potential energies of the interacting particles.

First claim

The invention claimed is:

1. A method of performing a computational process to simulate a plurality of interacting particles using a quantum computing system comprising a classical computer and a quantum processor, the method comprising:
applying, by a system controller, a combination of single-qubit gate operations and two-qubit-gate operations to a first register of a plurality of qubits of the quantum processor, to transform the first register to a charge encoded state in which charges of the plurality of interacting particles to be simulated are encoded;
applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to a second register of a plurality of qubits of the quantum processor, to transform the second register to a position encoded state in which positions of the plurality of interacting particles are encoded;
performing a first phase shift operation, comprising shifting, by the system controller, a phase of the first and second registers by kinetic energies of the plurality of interacting particles;
performing a second phase shift operation, comprising shifting, by the system controller, the phase of the first and second registers by pair-wise Coulomb potential energies of the plurality of interacting particles;
measuring, by the system controller, the phase of the first and second registers; and
transmitting, by the system controller, the measured phase of the first and second registers to the classical computer, the measured phase comprising a sum of the kinetic energies and the pair-wise Coulomb potential energies of the plurality of interacting particles.

2. The method according to claim 1 , wherein the applying, of the combination of single-qubit gate operations and two-qubit-gate operations to the first register comprises controlling, by the system controller, one or more lasers configured to emit laser beams, which are provided to the quantum processor.

3. The method according to claim 1 , wherein the applying of the combination of single-qubit gate operations and two-qubit-gate operations to the second register comprises controlling, by the system controller, one or more lasers configured to emit laser beams, which are provided to the quantum processor.

4. The method according to claim 1 , wherein the first phase shift operation comprises:
a quantum discrete Fourier transformation by applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to the second register; and
a phase-kickback transformation by applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to the second register.

5. The method according to claim 1 , wherein
the second phase shift operation comprises:
shifting the phase of the first and second registers by short-range interactions of the plurality of interacting particles;
shifting the phase of the first and second registers by long-range interactions of the plurality of interacting particles; and
shifting the phase of the first and second registers by self-energies of the plurality of interacting particles, and

the pair-wise Coulomb potential energies of the plurality of interacting particles comprise the short-range interactions, the long-range interactions, and the self-energies of the plurality of interacting particles.

6. The method according to claim 5 , wherein
the shifting of the phase of the first and second registers by short-range interactions of the plurality of interacting particles comprises a phase-kickback transformation by applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to the second register,
the shifting of the phase of the first and second registers by long-range interactions of the plurality of interacting particles comprises a phase-kickback transformation by applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to the second register, and
the shifting of the phase of the first and second registers by self-energies of the plurality of interacting particles comprises a phase-kickback transformation by applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to the second register.

7. The method according to claim 1 , wherein the quantum processor comprises a group of trapped ions, each of which has two frequency-separated states defining a qubit.

8. A quantum computing system, comprising:
a quantum processor comprising a group of trapped ions, each trapped ion of the group of trapped ions having two hyperfine states defining a qubit; and
a system controller configured to:
apply a combination of single-qubit gate operations and two-qubit-gate operations to a first register of a plurality of qubits of the quantum processor, to transform the first register to a charge encoded state in which charges of a plurality of interacting particles to be simulated are encoded;
apply a combination of single-qubit gate operations and two-qubit-gate operations to a second register of a plurality of qubits of the quantum processor, to transform the second register to a position encoded state in which positions of the plurality of interacting particles are encoded;
perform a first phase shift operation, comprising shifting a phase of the first and second registers by kinetic energies of the plurality of interacting particles;
perform a second phase shift operation, comprising shifting the phase of the first and second registers by pair-wise Coulomb potential energies of the plurality of interacting particles;
measure, by the system controller, the phase of the first and second registers; and
transmit the measured phase of the first and second registers to a classical computer, the measured phase comprising a sum of the kinetic energies and the pair-wise Coulomb potential energies of the plurality of interacting particles.

9. The quantum computing system according to claim 8 , wherein the applying of the combination of single-qubit gate operations and two-qubit-gate operations to the first register comprises controlling, by the system controller, one or more lasers configured to emit laser beams, which are provided to the quantum processor.

10. The quantum computing system according to claim 8 , wherein the applying of the combination of single-qubit gate operations and two-qubit-gate operations to the second register comprises controlling, by the system controller, one or more lasers configured to emit laser beams, which are provided to the quantum processor.

11. The quantum computing system according to claim 8 , wherein the first phase shift operation comprises:
a quantum discrete Fourier transformation by applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to the second register; and
a phase-kickback transformation by applying, by the system controller, a combination of single-qubit gate operations and two-qubit-gate operations to the second register.

12. The quantum computing system according to claim 8 , wherein
the second phase shift operation comprises:
shifting the phase of the first and second registers by short-range interactions of the plurality of interacting particles;
shifting the phase of the first and second registers by long-range interactions of the plurality of interacting particles; and
shifting the phase of the first and second registers by self-energies of the plurality of interacting particles, and

the pair-wise Coulomb potential energies of the plurality of interacting particles comprise

Assignees

• Ionq Inc
• Univ Maryland
• Univ Maryland

Inventors

• Niroula Pradeep
• Zhang Wengang
• Nam Yunseong

Classifications

• G06N10/80

  Quantum programming, e.g. interfaces, languages or software-development kits for creating or handling programs capable of running on quantum computers; Platforms for simulating or accessing quantum computers, e.g. cloud-based quantum computing · CPC title

• G06F30/20

  Design optimisation, verification or simulation (optimisation, verification or simulation of circuit designs G06F30/30) · CPC title

• G16C20/30

  Prediction of properties of chemical compounds, compositions or mixtures · CPC title

• G06N10/60

  Quantum algorithms, e.g. based on quantum optimisation, quantum Fourier or Hadamard transforms · CPC title

• G16B15/20

  Protein or domain folding · CPC title