Andre Schleife

For More Information

• Schleife research group page

Academic Positions

• Affiliated Professor, National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, 9/2025-current
• Affiliated Professor, Materials Research Laboratory, University of Illinois at Urbana-Champaign, 9/2025-current
• Professor, University of Illinois at Urbana-Champaign, 09/2025-current

Short Courses

• 8/2026, PWF-DFT Sudan Workshop, Photon Center Sudan, Virtual
• 8/2024, Mini-ASESMA school on Electronic Structure Methods and Applications, Ibadan, Nigeria
• 6/2023 7th African School on Electronic Structure Methods and Applications - ASESMA 2023, Kigali, Ruanda
• 10/2022 nanoHUB Webinar on "Density Functional Theory: Introduction and Applications" to more than 350 people, Virtual

Research Statement

Materials are real-world realizations of quantum mechanics and a platform for novel states that emerge depending on relative coupling of charge, spin, and lattice degrees of freedom, and external excitations. My group (http://schleife.matse.illinois.edu) uses advanced computation to understand and predict this intricate interplay for materials in electronic and energy applications and under extreme conditions. We study electronic excitations, triggered by interaction with electromagnetic and particle radiation, and subsequent femto-second relaxation processes. These are of high fundamental scientific interest, critically important for materials characterization, and determine efficiency of materials in electronic, optical, and photonic applications. We have extensive expertise with first-principles simulations, based on density functional, many-body perturbation, and time-dependent density functional theory, of hard materials, modern semiconductors, and nanomaterials. We also use this insight to advance the theoretical framework and its numerical implementation, positioning us well in an exciting and modern field.

Selected Articles in Journals

• Kisung Kang, David G. Cahill, and André Schleife, "Temperature-dependent optical and magneto-optical spectra of ferromagnetic BCC Fe", Phys. Rev. B 113, 184408 (2026)
• Yi-Ting Lee, Bibek Pokharel, Jeffrey Cohn, André Schleife, Arnab Banerjee, "Digital Quantum Simulation of Spin Transport", Phys. Rev. Lett. 136, 050603 (2026)
• Logan Ward, Ben Blaiszik, Cheng-Wei Lee, Troy Martin, Ian Foster, and André Schleife, "Accelerating Multiscale Electronic Stopping Power Predictions by 10 Million Times with Time-Dependent Density Functional Theory and Machine Learning", npj Computational Materials 10, 214 (2024)
• Zhihao Jiang, Axel Hoffmann, André Schleife, "Influence of temperature, doping, and amorphization on the electronic structure and magnetic damping of iron", Phys. Rev. B 109, 235147 (2024)
• Yifan Yao, Alina Kononov, Arne Metzlaff, Andreas Wucher, Lukas Kalkhoff, Lars Breuer, Marika Schleberger, and Andr� Schleife, "Non-equilibrium dynamics of electron emission from cold and hot graphene under proton irradiation", Nano Letters 24, 5174-5181 (2024)
• Alina Kononov, André Schleife, "Anomalous stopping and charge transfer in proton-irradiated graphene", Nano Lett. 21, 4816-4822 (2021)
• Lee, C. - W. & Schleife, A. "Novel diffusion mechanism in the presence of excited electrons?: Ultrafast electron–ion dynamics in proton-irradiated magnesium oxide" Mater. Today 21, 925-927 (2018)

Service on Campus Committees

• Co-chair of the Quantum Thrust of the IIDAI (Fall 2024 - current)
• Education Director, Illinois MRSEC, 2023-current

Research Honors

• 2023 Dean's Award for Excellence in Research (2/14/2023)

Public Service Honors

• 2026 College Award for Leadership or Institutional Impact in Community, Opportunity, and Engagement (4/27/2026)