Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations
Szymon Śmiga, Lucian A. Constantin
Abstract
., considering thermochemistry properties, correlation energies, vertical ionization potentials, and several noncovalent interactions), harmonium atoms, and functional derivatives in the strong-interaction limit. For all our tests, mISI provides a systematic improvement over the original ISI method. Semilocal approximations of the second-order Görling-Levy (GL2) perturbation theory are also considered in the mISI method, showing considerable worsening of the results. Possible further development of mISI is briefly discussed.
Topics & Concepts
Perturbation theory (quantum mechanics)Limit (mathematics)Interpolation (computer graphics)Point (geometry)IonizationThermochemistryPerturbation (astronomy)PhysicsComputational chemistryStatistical physicsChemistryComputer scienceIonMathematicsQuantum mechanicsMathematical analysisClassical mechanicsThermodynamicsMotion (physics)GeometryAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesQuantum, superfluid, helium dynamics