https://www.selleckchem.com/pr....oducts/lithocholic-a
Quantum embedding schemes have the potential to significantly reduce the computational cost of first-principles calculations while maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this work, I combine time-dependent embedded mean field theory (TD-EMFT) with linear-scaling density functional theory and implicit solvation models, extending previous work within the ONETEP code. This provides a way to perform multilevel calculations of electronic excitations on very large systems,
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