State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. [PDF]
Liao C+6 more
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Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies.
Logan Ward+5 more
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KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY [PDF]
Robert van Leeuwen
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Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra. [PDF]
Annegarn M, Kahk JM, Lischner J.
europepmc +1 more source
Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory [PDF]
Ferdinand C. Grozema+4 more
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Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory. [PDF]
Medves M, Fronzoni G, Stener M.
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Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy. [PDF]
Moitra T+4 more
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Weak doping can broaden, shift, and quench plasmon peaks in nanoparticles, but the mechanistic intricacies of the diverse responses to doping remain unclear.
Fanjin Zeng+5 more
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Relativistic effects on the optical response of InSb by time-dependent density-functional theory [PDF]
F. Kootstra+3 more
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Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory. [PDF]
Di Grande S+4 more
europepmc +1 more source