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Simulating Chemistry On A Quantum Computer

The document discusses simulating chemistry on a quantum computer. It covers (1) constructing qubit Hamiltonians to represent molecular systems using second quantization notation and fermion to qubit mappings, and (2) variational quantum algorithms for approximating solutions, including why they work and popular variational wavefunctions and open challenges. It also discusses mapping fermionic problems to qubits, preparing trial states on quantum chips, optimizing energies through measurements, and current challenges for chemistry applications like Hamiltonian simulation and variational algorithms.

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Shilpi Jain
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72 views52 pages

Simulating Chemistry On A Quantum Computer

The document discusses simulating chemistry on a quantum computer. It covers (1) constructing qubit Hamiltonians to represent molecular systems using second quantization notation and fermion to qubit mappings, and (2) variational quantum algorithms for approximating solutions, including why they work and popular variational wavefunctions and open challenges. It also discusses mapping fermionic problems to qubits, preparing trial states on quantum chips, optimizing energies through measurements, and current challenges for chemistry applications like Hamiltonian simulation and variational algorithms.

Uploaded by

Shilpi Jain
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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Simulating Chemistry on a

Quantum Computer
Part I

Antonio Mezzacapo
Qiskit Global Summer School 2020

IBM Quantum

TJ Watson Research Center


Yorktown Heights, NY
Topics covered IBM Quantum

Construct Qubit Hamiltonians for molecules

- Second quantization notation


- Basics of fermion to qubit mappings

Variational Quantum Algorithms

- Why they work


- Popular Variational Wavefunctions
- Open challenges
IBM Quantum
IBM Quantum

Molecular Hamiltonians
Molecular Hamiltonians IBM Quantum

Quantum
Speedup

Hardware Practical
economy applications

Quantum Chemistry: What can quantum computers do?

Reaction rates Molecular structure


Molecular Hamiltonians IBM Quantum

Electronic KE Nuclear KE Electron-nuclear Electron-electron Nuclear-nuclear


Coulomb Coulomb Coulomb
Molecular Hamiltonians IBM Quantum

Electronic KE Nuclear KE Electron-nuclear Electron-electron Nuclear-nuclear


Coulomb Coulomb Coulomb
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
Molecular Hamiltonians IBM Quantum
IBM Quantum

Fermion to qubit mappings


Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum
Fermion to qubit mappings IBM Quantum

Ho do we write the action of fermionic creation and annihilation operators in these


scrambled bases? Let’s identify three sets of qubits for each fermionic mode i:
The parity set, The update set, The flip set

The parity set: tells us the set of qubits that encodes the parity of the fermionic modes
with index less than i. The parity of this set of qubits will give us the global phase

The update set: the set of qubits that must be flipped when the fermionic mode i change
occupation

The flip set: the set of qubits that determines whether qubit i has the same or inverted
parity with respect to fermionic mode i
Fermion to qubit mappings IBM Quantum
H2 Hamiltonian (4 fermionic modes): 4–qubit to 1–qubit
Independent Pauli 3 single-qubit Pauli
Symmetries: with commutation rules

Build 3 Clifford operators

Apply the Clifford


unitaries to the H2
Hamiltonian
Fermion to qubit mappings IBM Quantum
IBM Quantum

Variational circuits
Variational circuits IBM Quantum
Variational circuits IBM Quantum
Variational circuits IBM Quantum
Fermionic Hamiltonian problem

Map the problem to qubits

Trial State prepared


on quantum chip
Optimization

Energy measurement
on quantum chip

Solution
Variational circuits IBM Quantum
Variational circuits IBM Quantum
Variational circuits IBM Quantum
Variational circuits IBM Quantum

0
10
Entanglers: 0
Entanglers: 1
Entanglers: 2
Entanglers: 3
-1 Entanglers: 4
10 Entanglers: 6
Entanglers: 8
Energy Error

-2
10

Chemical accuracy
-3
10

10 -4
10 -6 10 -5 10 -4 10 -3 10 -2
Noise Strength
Variational circuits IBM Quantum

QAOA on fixed
Qubit architectures
UCCSD
Hardware Efficient:
QAOA
Entanglers + Euler Rotations

Easier to realize Guided by physical/chemical


on quantum hardware intuition

Convergence to the exact ground state is never guaranteed in general


IBM Quantum

Optimization
Optimization IBM Quantum
Fermionic Hamiltonian problem

Map the problem to qubits

Trial State prepared


on quantum chip
Optimization

Energy measurement
on quantum chip

Solution
Optimization IBM Quantum

SPSA optimization: same level of accuracy


with 1/p less function calls, with stochastic
fluctuations
VQE on hardware IBM Quantum
Current challenges for using quantum computers to target
chemistry applications IBM Quantum
Measurement errors
Phase estimation algorithm
Control problems

Quantum dynamics Sampling speed


Hamiltonian simulation
Qubit reset/on chip
feedback
Variational algorithms
Coherence times
Hamiltonian averaging
Gate sequence
optimization
Subspace methods
Better bases
for excited states
Better qubit
Software (Theory) encodings
Error mitigation
Hardware (Experiment) schemes
Sampling problem
Topics covered IBM Quantum

Construct Qubit Hamiltonians for molecules

- Second quantization notation


- Basics of fermion to qubit mappings

Variational Quantum Algorithms

- Why they work


- Popular Variational Wavefunctions
- Open challenges
Notes IBM Quantum

Molecular Electronic-Structure Theory


Author(s): Trygve Helgaker Poul Jørgensen Jeppe Olsen

Advanced Quantum Mechanics


Authors: Schwabl, Franz

Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory


Authors : Szabo, Ostlund
Notes IBM Quantum
Notes IBM Quantum
Notes IBM Quantum
Notes IBM Quantum
Notes IBM Quantum

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