Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

Keyphrases

• Pair Density Functional Theory 100%
• Active Space 100%
• Conjugated System 100%
• Strongly Correlated 100%
• Multi-configuration 60%
• Strongly Correlated Systems 40%
• Oligoacenes 40%
• Singlet-triplet Energy Gap (ΔEST) 40%
• Electronic Structure Theory 20%
• Density Functional Theory 20%
• Naphthalene 20%
• Correlation Effects 20%
• Open-shell 20%
• Dynamic Correlation 20%
• Ground State Properties 20%
• Wavefunction Theory 20%
• Wavefunction Methods 20%
• Organic Molecules 20%
• Active Electron 20%
• Frontier Molecular Orbitals 20%
• Space Partition 20%
• Static Electron Correlation 20%
• Active-active 20%
• Accurate Treatment 20%
• Excited State Properties 20%
• Near Degeneracy 20%
• Multiconfiguration Wave Functions 20%
• Dynamic Electron Correlation 20%

Chemistry

• Density Functional Theory 100%
• Excited State 20%
• Electronic State 20%
• Ground State 20%
• Electron Correlation 20%
• Wave Function Theory 20%
• Organic Molecule 20%
• Frontier Orbital 20%
• Singlet-Triplet Splitting 20%
• Naphthalene 20%
• Wave Function 20%