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Fast & Accurate Excited-State Calculations for PCBM: TDDFT vs sTDDFT in ADF | AMS
Автор: AmsterdamDensityFunctional
Загружено: 2025-11-14
Просмотров: 74
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Learn how to model the absorption properties of the organic 𝗽𝗵𝗼𝘁𝗼𝘃𝗼𝗹𝘁𝗮𝗶𝗰 𝗺𝗼𝗹𝗲𝗰𝘂𝗹𝗲 𝗣𝗖𝗕𝗠 using both standard Time-Dependent DFT (TDDFT) and the highly efficient simplified TDDFT (sTDDFT) in the Amsterdam Density Functional (ADF) program.
You’ll see how sTDDFT delivers 𝗻𝗲𝗮𝗿-𝗲𝘅𝗽𝗲𝗿𝗶𝗺𝗲𝗻𝘁𝗮𝗹 𝗲𝘅𝗰𝗶𝘁𝗮𝘁𝗶𝗼𝗻 𝗲𝗻𝗲𝗿𝗴𝗶𝗲𝘀 at a fraction of the computational cost—ideal for large OPV molecules like PCBM.
👉 𝗘𝘅𝗽𝗹𝗼𝗿𝗲 𝗱𝗼𝗰𝘂𝗺𝗲𝗻𝘁𝗮𝘁𝗶𝗼𝗻, 𝘁𝘂𝘁𝗼𝗿𝗶𝗮𝗹𝘀, 𝗮𝗻𝗱 𝗺𝗼𝗿𝗲 𝗰𝗼𝗺𝗽𝘂𝘁𝗮𝘁𝗶𝗼𝗻𝗮𝗹 𝗰𝗵𝗲𝗺𝗶𝘀𝘁𝗿𝘆 𝘁𝗼𝗼𝗹𝘀 𝗮𝘁 𝘁𝗵𝗲 𝗦𝗖𝗠 𝘄𝗲𝗯𝘀𝗶𝘁𝗲: https://www.scm.com/news/fast-accurat...
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