HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

Engineering & Materials Science

• Excitation energy 100%
• Energy gap 67%
• Semiconductor materials 52%
• Discrete Fourier transforms 43%
• Ground state 29%
• Density functional theory 29%
• Lattice constants 29%

Physics & Astronomy

• molecular excitation 89%
• functionals 55%
• energy 17%
• coefficients 16%
• approximation 15%
• density functional theory 11%
• solid state 11%
• ground state 9%
• gradients 9%
• predictions 7%
• excitation 7%

Chemical Compounds

• Semiconductor 45%
• Band Gap 44%
• Energy 27%
• Lattice Constant 21%
• Ground State 15%
• Density Functional Theory 12%