Ensemble v-representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

Keyphrases

• Exchange-correlation 100%
• Density Functional Calculations 100%
• Representable 100%
• Correlation Approximation 100%
• Local Spin Density Approximation 50%
• Kohn-Sham 50%
• Generalized Gradient Approximation 50%
• Density Functional Theory 25%
• Minimization Problem 25%
• Global Minimum 25%
• Ground State Density 25%
• Lanthanides 25%
• Energy Minimization 25%
• Total Energy 25%
• Exchange-correlation Functionals 25%
• Small Variation 25%
• Spin State 25%
• Pure State 25%
• Fractional Occupation 25%
• Ionization Energy 25%
• Electronic Configuration 25%
• Spin Parameter 25%

Chemistry

• Statistical Ensemble 100%
• Generalized Gradient Approximation 66%
• Density Functional Theory 33%
• Purity 33%
• Ground State 33%
• Ionization Potential 33%
• Lanthanoid Atom 33%
• Spin State 33%
• Energy Minimization 33%
• electronics 33%

Material Science

• Density 100%
• Lanthanide Series 16%
• Energy Levels 16%