A general framework for active space embedding methods: applications in quantum computing
arXiv:2404.18737 · doi:10.1038/s41524-024-01477-2
Abstract
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by presenting a specific implementation of periodic range-separated DFT coupled to a quantum circuit ansatz, whereby the variational quantum eigensolver and the quantum equation-of-motion algorithm are used to obtain the low-lying spectrum of the embedded fragment Hamiltonian. Application of this scheme to study localized electronic states in materials is showcased through the accurate prediction of the optical properties of the neutral oxygen vacancy in magnesium oxide (MgO). Despite some discrepancies in the position of the main absorption band, the method demonstrates competitive performance compared to state-of-the-art ab initio approaches, particularly evidenced by the excellent agreement with the experimental photoluminescence emission peak.
References in corpus (32)
- Separable Dual Space Gaussian Pseudo-potentials
- A variational eigenvalue solver on a quantum processor
- Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
- CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
- Barren plateaus in quantum neural network training landscapes
- Recent developments in the PySCF program package
- An adaptive variational algorithm for exact molecular simulations on a quantum computer
- Fermionic quantum computation
- Variational Quantum Computation of Excited States
- qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansatze on a quantum processor
- i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
- Quantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions
- Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
- Quantum equation of motion for computing molecular excitation energies on a noisy quantum processor
- Emerging quantum computing algorithms for quantum chemistry
- Local-spin-density functional for multideterminant density functional theory
- Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
- Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
- Optimal fermion-to-qubit mapping via ternary trees with applications to reduced quantum states learning
- Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
- Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations: Scaling up to Complex Molecular Systems
- Point-Defect Optical Transitions and Thermal Ionization Energies from Quantum Monte Carlo Methods: Application to F-center Defect in MgO
- Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers
- Mutual information-assisted Adaptive Variational Quantum Eigensolver
- TETRIS-ADAPT-VQE: An adaptive algorithm that yields shallower, denser circuit ansätze
- Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
- Qubit-efficient encoding scheme for quantum simulations of electronic structure
- Simulating the electronic structure of spin defects on quantum computers
- A periodic equation-of-motion coupled-cluster implementation applied to -centers in alkaline earth oxides
- The Bonsai algorithm: grow your own fermion-to-qubit mapping
- Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
- Bootstrap Embedding on a Quantum Computer