course
Quantum Programming with Q#
Microsoft Quantum Team
quantum chemistry
2 courses · 19 tutorials
Courses
-
-
course
Quantum Computing for Natural Sciences with IBM Quantum (openHPI)
Hasso Plattner Institute / IBM Quantum
Free Tutorials
- →
- advanced
- 30 min read
Quantum Chemistry Simulation with Q#
Use Q# and the Microsoft.Quantum.Chemistry library to simulate molecular ground state energies, covering Jordan-Wigner encoding, Broombridge data, and phase estimation.
- →
- advanced
- 18 min read
VQE with Cirq and OpenFermion
Build a complete VQE implementation for H2 using Cirq's parametric gates, OpenFermion for the qubit Hamiltonian, scipy for classical optimization, and the parameter shift rule for exact gradients.
- →
- advanced
- 35 min read
Hamiltonian Simulation with Trotterization in Qiskit
Simulate quantum systems by decomposing time evolution into circuits using first and second-order Trotterization. Practical implementation with Qiskit's PauliEvolutionGate and LieTrotter.
- →
- advanced
- 20 min read
Hybrid Quantum-Classical Optimization: A Deep Dive into VQE
A comprehensive guide to the Variational Quantum Eigensolver: ansatz design, optimizer selection, barren plateaus, and a complete H2 ground state calculation using Qiskit's Estimator primitive.
- →
- advanced
- 18 min read
Molecular Simulation with OpenFermion and Qiskit
Build a complete quantum chemistry pipeline: encode the H2 Hamiltonian with OpenFermion, transform it to qubits via Jordan-Wigner, then find the ground state energy using VQE on Qiskit's statevector simulator.
- →
- advanced
- 40 min
Active Space Methods for Quantum Chemistry in PennyLane
Reduce molecular simulation cost by selecting active orbitals in PennyLane. Combine active space selection with VQE for accurate molecular ground state energies.
- →
- intermediate
- 25 min read
Variational Quantum Eigensolver with PennyLane
Implement the Variational Quantum Eigensolver to find the ground state energy of a hydrogen molecule using PennyLane and gradient-based optimization.
- →
- intermediate
- 25 min
Efficient Quantum Operators with SparsePauliOp
Build and manipulate Hamiltonians efficiently using Qiskit's SparsePauliOp class for variational algorithms and quantum chemistry simulations.
- →
- intermediate
- 30 min
Quantum Chemistry on Quantum Computers: The Basics
How quantum computers simulate molecular systems: from second quantization and fermion-to-qubit mappings to VQE and the active space approximation.
- →
- beginner
- 20 min
Quantum Computing Applications: What Problems Can It Solve?
A practical overview of what quantum computers can actually do today and in the near future: chemistry simulation, optimisation, cryptography, and machine learning.
- →
- intermediate
- 40 min
VQE for H2 Molecule: Complete Worked Example in Qiskit
A complete walkthrough of VQE for the hydrogen molecule in Qiskit Nature, from PySCF driver and Jordan-Wigner mapping through UCCSD ansatz and classical optimization.
- →
- advanced
- 16 min read
Quantum Chemistry with OpenFermion
Set up molecular Hamiltonians in OpenFermion, apply Jordan-Wigner mapping to convert fermionic operators to Pauli strings, and build a VQE circuit in Cirq.
- →
- advanced
- 16 min read
Quantum Chemistry with PennyLane
Use PennyLane's quantum chemistry module to build molecular Hamiltonians, construct UCCSD circuits, and run VQE to find ground state energies.
- →
- advanced
- 18 min read
Molecular Simulation with Qiskit Nature
Set up and run a molecular ground state energy calculation in Qiskit Nature: driver setup, active space selection, Jordan-Wigner mapping, and VQE optimization.
- →
- intermediate
- 15 min read
Variational Quantum Eigensolver (VQE) Explained
How VQE works: the variational principle, ansatz design, classical optimizer loop, and a complete Qiskit implementation for finding the ground state of a simple Hamiltonian.
- →
- advanced
- 70 minutes
Lithium Hydride VQE with PennyLane: From Molecule to Energy
Full VQE for LiH using PennyLane's qchem module: molecular Hamiltonian, Hartree-Fock initial state, UCCSD ansatz, optimization, and potential energy surface scan.
- →
- advanced
- 75 minutes
Adaptive Variational Circuits with ADAPT-VQE in PennyLane
Implement a simplified ADAPT-VQE algorithm in PennyLane. Build an operator pool, greedily select operators by gradient magnitude, grow the ansatz iteratively, and compare convergence against fixed UCCSD for the H2 molecule.
- →
- intermediate
- 16 min read
Variational Quantum Algorithms with tket
How to implement the Variational Quantum Eigensolver (VQE) using tket's parameterized circuits and scipy optimization.
- →
- advanced
- 70 minutes
Water Molecule Simulation with Qiskit Nature and VQE
A complete end-to-end VQE simulation of the water molecule using Qiskit Nature: PySCFDriver setup, active space reduction from 10 electrons in 7 orbitals to 4 electrons in 4 orbitals, Jordan-Wigner mapping, UCCSD ansatz, and comparison with Hartree-Fock and CCSD references.