About

Andre Schleife is a Professor in the Department of Materials Science & Engineering at the University of Illinois Urbana-Champaign. His research group uses advanced computation to understand and predict the intricate interplay of charge, spin, and lattice degrees of freedom in materials, focusing on electronic and energy applications as well as materials under extreme conditions. His work involves studying electronic excitations triggered by electromagnetic and particle radiation, and subsequent femto-second relaxation processes, which are of high fundamental scientific interest and critically important for materials characterization and the efficiency of materials in electronic, optical, and photonic applications. Schleife has extensive expertise with first-principles simulations based on density functional, many-body perturbation, and time-dependent density functional theory, applied to hard materials, modern semiconductors, and nanomaterials. His contributions include advancing the theoretical framework and numerical implementation of these methods, positioning him well in the modern field of computational materials science.

Research topics

• Materials science
• Physics
• Condensed matter physics
• Nanotechnology
• Computer Science
• Optics
• Quantum mechanics
• Chemistry
• Engineering physics
• Molecular physics
• Nuclear physics

Selected publications

• Ultrafast electron dynamics of electron-irradiated graphene

  arXiv (Cornell University) · 2026-05-13

  preprintOpen accessSenior author

  Electron irradiation is essential for materials characterization and modification, though the fundamental interactions between incident electrons and host materials remain under investigation. Here, we employ first-principles simulations to study electron dynamics under external electron irradiation. We quantify differences in key observables, including kinetic energy loss, secondary electron emission, and backscattered electrons, between classical and quantum mechanical descriptions of the incident electron. Around 400 eV incident energy, we identify significant differences in backscattered electron yields between classical point-charge and quantum wave-packet descriptions, whereas the quantum-mechanical effects diminish at incident energies above 600 eV. These differences highlight the critical importance of quantum effects in electron irradiation phenomena that occur in a specific energy range of the incident electron. Our results provide clear guidance for selecting appropriate incident, electron descriptions based on kinetic-energy regimes, identify a targeted experimental window for isolating quantum-only backscattering, and enable the rational design of 2D materials for nanofabrication and high-resolution electron-beam technologies.

  PublisherDOI

• Core/Shell HgCdTe/HgCdSe Quantum Dots for Wavefunction Engineering with Infrared Band Gaps

  ChemRxiv · 2026-05-06

  article

  Semiconductor quantum dots (QDs) are a class of nanomaterials with tunable electronic structure that enables precise control of light-matter interactions for diverse optoelectronic applications. Mercury cadmium chalcogenides are an emerging QD composition for infrared photonic applications, and their heterostructures are expected to diversify functionality. Here, we introduce core/shell HgCdTe/HgCdSe QDs with bandgap energies in the infrared and charge carrier wavefunctions tunable by domain dimensions and the radial distribution of mercury and cadmium. As prepared via mercury cation exchange of core/shell CdTe/CdSe QDs, mercury can be selectively concentrated in either the core or shell, and can fully deplete cadmium to generate HgTe/HgSe QDs. Different alloying regimes shift band offsets between type-I and type-II alignments, in which electrons and holes are colocalized or separated, respectively. Broad bandgap tunability across the infrared spectra with long-term stability in air addresses problems of the constituent QD homostructures of HgTe and HgCdTe with low chemical stability and HgSe and HgCdSe with n-type doping. The photophysical features and oscillator strengths are reported as key figures of merit and compared with quantum mechanical simulations. An optical metrology method based on ultraviolet E 1 critical point features is also developed for determining cation distributions, which is otherwise difficult in small core/shell QDs. These high-quality infrared QDs with controlled charge carrier wavefunctions and overlap may be beneficial for engineering photoluminescence efficiency and optoelectronic device performance in the infrared spectrum.

  PublisherDOI

• Capturing many-body effects in electrical conductivity of warm dense matter

  arXiv (Cornell University) · 2026-05-11

  articleOpen access

  Conductivity models for warm dense matter inform simulations of planetary structure and fusion experiments. State-of-the-art conductivity calculations based on density functional theory approximate many-body physics and neglect electron-electron scattering lifetimes. We introduce a many-body framework for electrical conductivity using the GW approximation of the electronic self-energy. For beryllium, improved transition energies yield a surprisingly large reduction in low-temperature DC conductivity, while electron-electron scattering primarily reduces high-temperature DC conductivity.

  PublisherOA PDF

• Ultrafast electron dynamics of electron-irradiated graphene

  ArXiv.org · 2026-05-13

  articleOpen accessSenior author

  Electron irradiation is essential for materials characterization and modification, though the fundamental interactions between incident electrons and host materials remain under investigation. Here, we employ first-principles simulations to study electron dynamics under external electron irradiation. We quantify differences in key observables, including kinetic energy loss, secondary electron emission, and backscattered electrons, between classical and quantum mechanical descriptions of the incident electron. Around 400 eV incident energy, we identify significant differences in backscattered electron yields between classical point-charge and quantum wave-packet descriptions, whereas the quantum-mechanical effects diminish at incident energies above 600 eV. These differences highlight the critical importance of quantum effects in electron irradiation phenomena that occur in a specific energy range of the incident electron. Our results provide clear guidance for selecting appropriate incident, electron descriptions based on kinetic-energy regimes, identify a targeted experimental window for isolating quantum-only backscattering, and enable the rational design of 2D materials for nanofabrication and high-resolution electron-beam technologies.

  PublisherOA PDF

• Benchmarking quantum simulation with neutron-scattering experiments

  arXiv (Cornell University) · 2026-03-16

  preprintOpen access

  Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform quantitatively reliable material simulations. We demonstrate that a superconducting quantum processor operating on up to 50 qubits can already produce meaningful, quantitative comparisons with inelastic neutron-scattering measurements of KCuF$_3$, a canonical realization of a gapless Luttinger liquid system with a strongly correlated ground state and a spectrum of emergent spinons. The quantum simulation is enabled by a quantum-classical workflow for computing dynamical structure factors (DSFs). The resulting spectra are benchmarked against experimental measurements using multiple metrics, highlighting the impact of circuit depth and circuit fidelity on simulation accuracy. Finally, we extend our simulations to a 1D XXZ Heisenberg model with next-nearest-neighbor (NNN) interactions and a strong anisotropy, producing a gapped excitation spectrum, which could be used to describe the CsCoX$_3$ compounds above the Néel temperature. Our results establish a framework for computing DSFs for quantum materials in classically challenging regimes of strong entanglement and long-range interactions, enabling quantum simulations that are directly testable against laboratory measurements.

  PublisherDOI

• Atomic and Electronic Structure of Strongly Charged Domain Walls in van der Waals α-In ₂ Se ₃

  Nano Letters · 2026-04-20

  articleOpen accessCorresponding

  Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first-principles calculations to study the atomic and electronic structure of strongly charged domain walls in α-In2Se3. STEM imaging and density functional theory (DFT) show that head-to-head (HH) domain walls contain a layer of β/β'-In2Se3, whereas tail-to-tail (TT) domain walls are atomically abrupt. We apply 4D STEM and multislice electron ptychography to map ferroelectric domains in 2D and 3D, showing that nearly 180° domain walls exhibit complex, curved 3D structures that differ from ideal 180° structures. First-principles simulations predict localized conducting states within an ∼1 nm thick layer at both HH and TT domain walls, such as a midgap state at the β layer of the HH domain wall. These properties make strongly charged domain walls in α-In2Se3 excellent candidates for realizing 2D electron or hole gases and domain wall engineering in van der Waals ferroelectrics.

  PublisherOA PDFDOI

• Benchmarking quantum simulation with neutron-scattering experiments

  ArXiv.org · 2026-03-16

  articleOpen access

  Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform quantitatively reliable material simulations. We demonstrate that a superconducting quantum processor operating on up to 50 qubits can already produce meaningful, quantitative comparisons with inelastic neutron-scattering measurements of KCuF$_3$, a canonical realization of a gapless Luttinger liquid system with a strongly correlated ground state and a spectrum of emergent spinons. The quantum simulation is enabled by a quantum-classical workflow for computing dynamical structure factors (DSFs). The resulting spectra are benchmarked against experimental measurements using multiple metrics, highlighting the impact of circuit depth and circuit fidelity on simulation accuracy. Finally, we extend our simulations to a 1D XXZ Heisenberg model with next-nearest-neighbor (NNN) interactions and a strong anisotropy, producing a gapped excitation spectrum, which could be used to describe the CsCoX$_3$ compounds above the Néel temperature. Our results establish a framework for computing DSFs for quantum materials in classically challenging regimes of strong entanglement and long-range interactions, enabling quantum simulations that are directly testable against laboratory measurements.

  PublisherOA PDF

• Capturing many-body effects in electrical conductivity of warm dense matter

  arXiv (Cornell University) · 2026-05-11

  preprintOpen access

  Conductivity models for warm dense matter inform simulations of planetary structure and fusion experiments. State-of-the-art conductivity calculations based on density functional theory approximate many-body physics and neglect electron-electron scattering lifetimes. We introduce a many-body framework for electrical conductivity using the GW approximation of the electronic self-energy. For beryllium, improved transition energies yield a surprisingly large reduction in low-temperature DC conductivity, while electron-electron scattering primarily reduces high-temperature DC conductivity.

  PublisherDOI

• Quantum simulations of defects near the (0001) surface of $α$-Al$_2$O$_3$

  arXiv (Cornell University) · 2025-01-07

  preprintOpen accessSenior author

  Defects in materials are ubiquitous and one of their adverse effects in $α$-Al$_2$O$_3$ is the initiation of corrosion. While this process starts near the surface, the defects involved and their electronic structure need to be elucidated with high accuracy. Since point defects are confined to a small spatial region, defect embedding theory allows the definition of an active space, comprising of the defect electronic states, that is coupled to the environment of the host material. The active space Hamiltonian is of small rank, enabling access to its electronic properties using a high-level or even exact quantum theory. In this paper we use these techniques and first-principles simulations to compute the structural and electronic properties of near-surface vacancies for the (0001) surface of $α$-Al$_2$O$_3$, and investigate the influence of defects and hydration on the initiation and propagation of corrosion. We report the defect electronic structure for strongly localized ground and excited states of the surface O vacancy and compare results obtained using full configuration interaction and a variational quantum eigensolver on a quantum computer. Error mitigation techniques are explored and shown to reduce the error due to the hardware noise to the point where the quantum result agrees with the exact solution within chemical accuracy.

  PublisherOA PDFDOI

• Structure property relationships and symmetry-mode analysis of single-layered hybrid organic-inorganic perovskite compounds

  Structural Dynamics · 2025-09-01

  articleOpen access

  The low-symmetry crystal structure of an inorganic compound can often be viewed as possessing pseudo-symmetries relating it to a higher- symmetry parent structure, such that the actual structure can be viewed as a distortion of the parent. One can then employ group representation theory to decompose the distortion into symmetry modes belonging to irreducible representations (irreps) of the parent. The physical properties of single-layered hybrid-organic-inorganic perovskite (HOIP) materials are reported to correlate with complex distortions of their inorganic frameworks [1]. Here, we report on observed correlations between the amplitudes of specific displacive symmetry modes of the inorganic framework and features of the DFT electronic band structure across a variety of single-layered HOIP compounds.

  PublisherDOI

Recent grants

• Collaborative Research: Elements: GPU-accelerated First-Principles Simulation of Exciton Dynamics in Complex Systems

  NSF · $300k · 2022–2026

• Collaborative Research: NSCI: SI2-SSE: Time Stepping and Exchange-Correlation Modules for Massively Parallel Real-Time Time-Dependent DFT

  NSF · $250k · 2017–2022

• Understanding Excitons for Lead-Free Perovskite Photovoltaics

  NSF · $329k · 2014–2018

• CAREER: Dielectric Screening - From First Principles to Mesoscale

  NSF · $500k · 2016–2022

Frequent coauthors

• Kisung Kang

  University of Illinois Urbana-Champaign

  81 shared

• F. Bechstedt

  80 shared

• Pinshane Y. Huang

  University of Illinois Urbana-Champaign

  58 shared

• Cecília Leal

  Friedrich Schiller University Jena

  47 shared

• Daniel P. Shoemaker

  University of Illinois Urbana-Champaign

  45 shared

• Jessica A. Krogstad

  University of Illinois Urbana-Champaign

  36 shared

• Claudia Rödl

  Friedrich Schiller University Jena

  35 shared

• Joshua Leveillee

  34 shared

Labs

• Schleife research groupPI

Awards & honors

• 2023 Dean's Award for Excellence in Research
• 2024 College award for Sustained Excellence in Diversity, Eq…