Quantum Algorithm for Numerical Energy Gradient Calculations at the Full Configuration Interaction Level of Theory
Kenji Sugisaki, Hiroyuki WAKIMOTO, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui
Abstract
molecule at the CASCI(6e,6o)/6-311G* level are given.
Topics & Concepts
AlgorithmQuantumConfiguration interactionEnergy (signal processing)Full configuration interactionComputer sciencePhysicsQuantum mechanicsExcited stateQuantum Computing Algorithms and ArchitectureQuantum Information and CryptographyQuantum and electron transport phenomena