Study: Simulating Materials on Near-Term Quantum Computers
Quantum simulations of materials on near-term quantum computers
+ Abstract
+ Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits.
Here, we present a quantum embedding theory for the calculation of strongly-correlated electronic states of active regions, with the rest of the system described within density functional theory.
+ In order to harness the power of near-term quantum computers for simulations of larger systems, it is desirable to develop hybrid quantum-classical methods where the quantum computation is restricted to a small portion of the system. This is of particular relevance for molecules and solids where an active region requires a higher level of theoretical accuracy than its environment.
+ Image: The full system is separated into an active space and its environment, with the electronic states in the active space described by an effective Hamiltonian solved with either classical (e.g., full configuration interaction, FCI) or quantum algorithms (e.g., phase estimation algorithm (PEA), variational quantum eigensolver (VQE)). The effective interaction between electrons in the active space includes the bare Coulomb interaction and a polarization term arising from the dielectric screening of the environment (see text), which is evaluated including exchange-correlation interactions.
+ We demonstrate the accuracy and effectiveness of the approach by investigating several defect quantum bits in semiconductors that are of great interest for quantum information technologies. We perform calculations on quantum computers and show that they yield results in agreement with those obtained with exact diagonalization on classical architectures, paving the way to simulations of realistic materials on near-term quantum computers.
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