Gerald Knizia

Gerald Knizia is an Associate Professor of Chemistry at the Department of Chemistry, Pennsylvania State University. His research focuses on developing computational methods and software tools for quantum chemistry, emphasizing electronic structure theory, orbital localization, and quantum embedding techniques. He leads the Knizia Group, which explores topics such as reaction mechanisms, transition metal catalysis, and high-performance computational methods.

Education:

• Dipl.-Phys., Technische Universität Dresden (2006)
• Dr.rer.nat. in Chemistry, Universität Stuttgart (2010)

Research Interests: Dr. Knizia specializes in bridging first-principles quantum mechanics with chemical concepts, particularly through intrinsic bond orbital (IBO) theory. His work includes advancing density matrix embedding theory (DMET), developing efficient algorithms for molecular integrals, and creating software like IboView to visualize molecular orbitals. His methods aim to elucidate reaction mechanisms, catalytic processes, and electronic structure phenomena.

Advising & Grants:

• Advises graduate students such as Mieke Peels (semi-empirical methods) and Alyssa Bienvenu (machine learning for reactivity).
• Recipient of the NSF CAREER Award for quantum embedding in heterogeneous catalysis.

Labs/Teams: The Knizia Group at PSU integrates theoretical, computational, and software development approaches to address challenges in computational chemistry, with a focus on practical applications for real-world chemical systems.