Quantum Computation of Quantum Chemistry
Study Session on Quantum Computation of Quantum Chemistry ( Chinese version)
10 unitsWe will go through four papers in great details to learn quantum computation of quantum chemistry.
The goal is to thoroughly examine the state-of-art theories for quantum computing in Chemistry – true quantum advantage or not? – and to promote research in this direction.
This study session will focus on the following papers:
- I. Kassal, J. D. Whitfield, A. Perdomo-Ortiz, M.-H. Yung, and A. Aspuru-Guzik, Annu Rev Phys Chem 62, 185 (2011).
- P. J. J. O'Malley, R. Babbush, I. D. Kivlichan, J. Romero, J. R. McClean, R. Barends, J. Kelly, P. Roushan, A. Tranter, N. Ding, B. Campbell, Y. Chen, Z. Chen, B. Chiaro, A. Dunsworth, A. G. Fowler, E. Jeffrey, E. Lucero, A. Megrant, J. Y. Mutus, M. Neeley, C. Neill, C. Quintana, D. Sank, A. Vainsencher, J. Wenner, T. C. White, P. V. Coveney, P. J. Love, H. Neven, A. Aspuru-Guzik, and J. M. Martinis, Physical Review X 6, 361 (2016).
- R. Babbush, N. Wiebe, J. McClean, J. McClain, H. Neven, and G. K.-L. Chan, Physical Review X 8, 011044 (2018).
- I. D. Kivlichan, J. McClean, N. Wiebe, C. Gidney, A. Aspuru-Guzik, G. K.-L. Chan, and R. Babbush, Phys Rev Lett 120, 110501 (2018).
We will go through these papers in great details to learn quantum computation of quantum chemistry.
This course aims to provide a bridge for Chemistry majored students to appreciate recent advances of quantum computing methods for quantum chemistry problems.
Basic understanding of quantum mechanics & quantum chemistry will be needed.
- Brief Review of Quantum Computation for Quantum Chemistry
- Building Blocks of Quantum Computing and Quantum Fourier Transform
- Quantum Simulation and The Phase Estimation Algorithm
- Physical Realization of Qubits and Quantum Gates
- Encoding of Fermionic Problem
- The Unitary Coupled Cluster Ansatz and Variational Quantum Eigensolver
- Electronic Problem for Crystalline Solids
- Efficient Quantum Simulation with Linear Scaling(1)
- Efficient Quantum Simulation with Linear Scaling(2)
- Efficient Quantum Simulation with Linear Scaling(3)
Week | Topics | Reference |
---|---|---|
1 |
* General introduction * Critical overview of QCoQC |
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2 |
* Some key results in quantum computing * Quantum Fourier transform |
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3 | * Phase estimation | |
4 |
* Qubit implementations * Josephson junction & phase qubit * Quantum gates in superconducting quantum computer |
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5 |
* Seconded-quantized molecular Hamiltonian * Jordan-Wigner Transformation * Bravyi-Kitaev Transformation * The case of minima-basis H2 problem |
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6 |
* Coupled-cluster method * Unitary coupled cluster * UCC on the minimal-basis H2 problem |
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7 |
* Electronic Hamiltonian for crystalline solids * Plane waves and grids * Electronic Hamiltonian in the plane wave dual basis |
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8 |
* O(N) propagation in the plane wave dual basis * Preparation of mean-field state |
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9 |
* Fermionic Fast Fourier Transform * Cooley-Tukey Algorithm |
Lecture | Handout |
---|---|
Lecture 1 | Brief Review of Quantum Computation for Quantum Chemistry |
Lecture 2 |
Some key results in quantum computing Quantum Fourier transform |
Lecture 4 | Physical Realization of Qubits and Quantum Gates |
Lecture 6 | The Unitary Coupled Cluster Ansatz and Variational Quantum Eigensolver |
Lecture 7 | Electronic Problem for Crystalline Solids |
Lecture | Topic | length |
---|---|---|
Lecture 1 | Brief Review of Quantum Computation for Quantum Chemistry | 1:34:05 |
Lecture 2 | Building Blocks of Quantum Computing and Quantum Fourier Transform | 1:38:21 |
Lecture 3 | Quantum Simulation and The Phase Estimation Algorithm | 1:21:51 |
Lecture 4 | Physical Realization of Qubits and Quantum Gates | 1:10:43 |
Lecture 5 | Encoding of Fermionic Problem | 1:35:36 |
Lecture 6 | The Unitary Coupled Cluster Ansatz and Variational Quantum Eigensolver | 1:25:35 |
Lecture 7 | Electronic Problem for Crystalline Solids | 1:32:08 |
Lecture 8 | Efficient Quantum Simulation with Linear Scaling(1) | 57:12 |
Lecture 9 | Efficient Quantum Simulation with Linear Scaling(2) | 1:08:37 |
Lecture 10 | Efficient Quantum Simulation with Linear Scaling(3) | 41:35 |
Lecture | Topics | Reference |
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Lecture 2 |
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Lecture 4 |
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Lecture 5 |
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Lecture 6 |
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Lecture 7 | ||
Lecture 8 |
2019© Yuan-Chung Cheng's Research Group | 鄭原忠老師理論物理化學研究室
國立臺灣大學化學系 | Department of Chemistry, National Taiwan University