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Quantum Chemistry Simulation with Second Quantization Optimization
This module implements comprehensive quantum chemistry simulation capabilities, including molecular Hamiltonian construction, second quantization optimization, variational quantum eigensolver (VQE) for chemistry, and various electronic structure methods optimized for quantum computation.
Key features:
- Molecular Hamiltonian construction from atomic structures
- Second quantization optimization with fermionic-to-spin mappings
- Variational quantum eigensolver (VQE) for ground state calculations
- Hartree-Fock initial state preparation
- Configuration interaction (CI) methods
- Quantum-classical hybrid algorithms for molecular simulation
- Basis set optimization for quantum hardware
- Active space selection and orbital optimization
Structs§
- Active
Space - Active space specification for reduced basis calculations
- Chemistry
Stats - Statistics for quantum chemistry calculations
- Electronic
Structure Config - Electronic structure configuration
- Electronic
Structure Result - Electronic structure result
- Fermion
Mapper - Fermion-to-spin mapping utilities
- Hartree
Fock Result - Hartree-Fock calculation result
- Molecular
Hamiltonian - Molecular Hamiltonian in second quantization
- Molecular
Orbitals - Molecular orbital representation
- Molecule
- Molecular structure representation
- Quantum
Chemistry Simulator - Quantum chemistry simulator
- VQEConfig
- VQE configuration for chemistry calculations
- VQEOptimizer
- VQE optimizer for chemistry problems
Enums§
- Chemistry
Ansatz - Chemistry-specific ansätze for VQE
- Chemistry
Optimizer - Optimizers for chemistry VQE
- Electronic
Structure Method - Electronic structure methods
- Fermion
Mapping - Fermion-to-spin mapping methods
Functions§
- benchmark_
quantum_ chemistry - Benchmark function for quantum chemistry simulation