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The Van Voorhis Group is developing new methods – primarily based on density functional theory (DFT) – that provide an accurate description of excited electron motion in molecular systems.
A significant component of our research involves the design and testing of new techniques that will provide a reliable picture of the chemistry in these systems. At present our work development projects focus on three key issues: 1) How can one efficiently treat the dynamics that occur on multiple potential energy surfaces? 2) Can one accurately describe electronic excited states on the same footing with ground states? 3) Is it possible to extract long-time dynamics from the short-time information harvested in first-principles simulations?
A significant component of our research involves the design and testing of new techniques that will provide a reliable picture of the chemistry in these systems. At present our work development projects focus on three key issues: 1) How can one efficiently treat the dynamics that occur on multiple potential energy surfaces? 2) Can one accurately describe electronic excited states on the same footing with ground states? 3) Is it possible to extract long-time dynamics from the short-time information harvested in first-principles simulations?
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arxiv(2024)
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arxiv(2024)
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The journal of physical chemistry. Ano. 23 (2023): 4897-4900
JOURNAL OF PHYSICAL CHEMISTRY Cno. 28 (2023): 13582-13592
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