time-dependent density functional theory
PulseAugur coverage of time-dependent density functional theory — every cluster mentioning time-dependent density functional theory across labs, papers, and developer communities, ranked by signal.
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PhysECD framework accelerates chiral molecule analysis with accurate ECD spectra prediction
Researchers have developed PhysECD, a new machine learning framework designed to predict electronic circular dichroism (ECD) spectra. This method is significantly faster than traditional time-dependent density functiona…
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Machine learning model predicts molecular spectra using electron density for higher accuracy
Researchers have developed a machine-learning model that predicts molecular absorption spectra more accurately by using the ground-state electron density as input, rather than molecular geometry. This density-based appr…
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Orbital Transformers learn molecular wavefunctions for faster TDDFT simulations
Researchers have developed OrbEvo, an equivariant graph transformer model designed to predict molecular wavefunctions in time-dependent density functional theory (TDDFT). This new approach aims to accelerate the simulat…