Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2]<sub>R12</sub><b>-</b>correction
Philipp Schleich, Jakob S. Kottmann, Alán Aspuru‐Guzik
Abstract
has turned out to be very promising - persistently throughout our data, this allowed very accurate simulations at a quantum cost of a minimal basis set. Additionally, we found that the deployment of PNOs as complementary basis can greatly reduce the number of complementary basis functions that enter the computation of the correction at a complexity.
Topics & Concepts
Wave functionGaussianAtomic orbitalComputationBasis (linear algebra)Basis setComputer scienceContext (archaeology)Quantum computerQuantumStatistical physicsApplied mathematicsPhysicsAlgorithmMathematicsQuantum mechanicsElectronDensity functional theoryBiologyPaleontologyGeometryMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical StudiesQuantum Computing Algorithms and Architecture