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Publications by Shaohong L. Li

Improving Rydberg Excitations Within Time-Dependent Density Functional Theory With Generalized Gradient Approximations: The Exchange-Enhancement-For-Large-Gradient Scheme

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Testing Time-Dependent Density Functional Theory With Depopulated Molecular Orbitals for Predicting Electronic Excitation Energies of Valence, Rydberg, and Charge-Transfer States and Potential Energies Near a Conical Intersection

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2014English

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Away From Generalized Gradient Approximation: Orbital-Dependent Exchange-Correlation Functionals

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MedicineTheoretical ChemistryAstronomyPhysicsPhysical
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More Realistic Band Gaps From Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme

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OpticalElectronicCondensed Matter PhysicsMagnetic Materials
2016English

Time-Dependent Density Functional Theory

Lecture Notes in Physics
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2003English

Nonequivalence of the Generalized Gradient Approximations PBE and PW91

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2006English

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met

Advanced Energy Materials
Materials Sciencethe EnvironmentSustainabilityRenewable Energy
2017English

Accurate Density Functional With Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation

Physical Review Letters
AstronomyPhysics
1999English

Electron Dynamics With Real-Time Time-Dependent Density Functional Theory

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Condensed Matter PhysicsMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2016English

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