HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies

Engineering & Materials Science

• Excitation energy 100%
• Energy gap 67%
• Excited states 65%
• Semiconductor materials 52%
• Rydberg states 44%
• Ground state 29%
• Bond length 29%
• Lattice constants 29%
• Electron energy levels 22%
• Chemical reactions 19%
• Costs 15%

Physics & Astronomy

• molecular excitation 89%
• functionals 55%
• gradients 38%
• approximation 30%
• chemical bonds 27%
• performance 26%
• energy 17%
• excitation 17%
• chemical reactions 10%
• costs 8%
• solid state 8%
• ground state 7%
• electronics 6%

Chemical Compounds

• Semiconductor 45%
• Band Gap 44%
• Excited State 31%
• Rydberg State 29%
• Energy 27%
• Cohesive Energy 25%
• Electronic Excitation 23%
• Bond Energy 22%
• Lattice Constant 21%
• Bond Length 16%
• Ground State 15%