Accurate and Efficient Quantum Computations of Molecular Properties Using Daubechies Wavelet Molecular Orbitals: A Benchmark Study against Experimental Data
Cheng-Lin Hong, Ting Tsai, Jyh‐Pin Chou, Peng-Jen Chen, Pei-Kai Tsai, Yu-Cheng Chen, En-Jui Kuo, David J. Srolovitz, Alice Hu, Yuan‐Chung Cheng, Hsi‐Sheng Goan
Abstract
The molecular orbitals for H_2, LiH, and water are calculated using a quantum algorithm based on the Daubechies wavelet theory: Accurate results are achieved, while keeping the number of qubits minimal.
Topics & Concepts
Benchmark (surveying)Molecular orbitalAtomic orbitalWaveletQubitDaubechies waveletComputationLocalized molecular orbitalsQuantumComputer scienceQuantum chemistryAlgorithmMolecular orbital theoryStatistical physicsWavelet transformMathematicsPhysicsQuantum mechanicsArtificial intelligenceMoleculeWavelet packet decompositionElectronSupramolecular chemistryGeodesyGeographyQuantum Computing Algorithms and ArchitectureMolecular spectroscopy and chiralityQuantum Information and Cryptography