About

James Chelikowsky is the W. A. "Tex" Moncrief, Jr. Chair of Computational Materials and a professor in the Departments of Physics, Chemical Engineering, Chemistry, and Biochemistry at the University of Texas at Austin. His research focuses on computational materials science, including quantum modeling for electronic materials, high-performance computing, and the optical and dielectric properties of semiconductors. Chelikowsky's work has significantly contributed to understanding surface and interfacial phenomena in solids, point and extended defects in electronic materials, pressure-induced amorphization in silicates and disordered systems, as well as clusters and nano-regime systems. He has also developed high-performance algorithms to predict material properties. He obtained his B.S. in physics from Kansas State University in 1970 and his Ph.D. in physics from the University of California at Berkeley in 1975. His postdoctoral work was performed at Bell Laboratories from 1976-1978. Chelikowsky has held academic positions at the University of Oregon and the University of Minnesota before joining the University of Texas at Austin in 2005. Throughout his career, he has been actively involved in professional societies such as the Materials Research Society and the American Physical Society, serving on various committees and holding leadership roles. He has received numerous awards and honors, including fellowships, the David Turnbull Lectureship Award, the Aneesur Rahman Prize, and the Feynman Prize for Theory, recognizing his significant contributions to the field of computational physics and materials science.

Research topics

• Computer Science
• Materials science
• Physics
• Nanotechnology
• Quantum mechanics
• Condensed matter physics
• Classical mechanics
• Discrete mathematics
• Algorithm
• Engineering physics
• Chemistry
• Mathematical analysis
• Physical chemistry
• Optoelectronics
• Statistical physics
• Mathematics
• Parallel computing

Selected publications

• supplemental materials

  AIP Publishing · 2026-02-20

  articleOpen access

  The Supplemental material including：Detailed information of DFT calculations, Structural Information of TMMCs, Phonon Dispersion of TMMCs, Energy, Antiferromagnetic Configurations, Electronic Band Structures of TMMCs, Topological Phonon of Stable TMMCs, Phonon Vibration Mode Animation of TMMCs, T-P Phase Diagram of TMMCs

  PublisherDOI

• Accelerated discovery and design of Fe-Co-Zr magnets with tunable magnetic anisotropy through machine learning and parallel computing

  Physical Review Materials · 2026-02-09

  article

  Rare earth (RE)--free permanent magnets, as alternative substitutes for RE-containing magnets for sustainable energy technologies and modern electronics, have attracted considerable interest. We performed a comprehensive search for new hard magnetic materials in the ternary Fe-Co-Zr space by leveraging a scalable, machine learning--assisted materials discovery framework running on GPU-enabled exascale computing resources. This framework integrates a crystal graph convolutional neural network (CGCNN) machine learning (ML) method with first-principles calculations to efficiently navigate the vast composition-structure space. The efficiency and accuracy of the ML approach enable us to reveal 9 new thermodynamically stable ternary Fe-Co-Zr compounds and 81 promising low-energy metastable phases with their formation energies within 0.1 eV/atom above the convex hull. The predicted compounds span a wide range of crystal symmetries and magnetic behaviors, providing a rich platform for tuning functional properties. Based on the analysis of site-specific magnetic properties, we show that the ${\mathrm{Fe}}_{6}{\mathrm{Co}}_{17}{\mathrm{Zr}}_{6}$ compound obtained from our ML discovery can be further optimized by chemical doping. Chemical substitutions lead to a ternary ${\mathrm{Fe}}_{5}{\mathrm{Co}}_{18}{\mathrm{Zr}}_{6}$ phase with a strong anisotropy of ${\mathrm{K}}_{1}=1.1\phantom{\rule{0.16em}{0ex}}\mathrm{MJ}\text{/}{\mathrm{m}}^{3}$ and a stable quaternary magnetic ${\mathrm{Fe}}_{5}{\mathrm{Co}}_{16}{\mathrm{Zr}}_{6}{\mathrm{Mn}}_{4}$ compound.

  PublisherDOI

• Tunable Interlayer Charge-transfer States in MoSe$_2$/WS$_2$ Moiré Superlattices

  ArXiv.org · 2026-05-07

  articleOpen access

  Moiré superlattices formed by transition metal dichalcogenide (TMD) heterobilayers provide a versatile platform for studying strongly correlated electronic, excitonic, and topological phenomena in solids. In particular, angle-aligned MoSe$_2$/WS$_2$ heterobilayers, which have a Type-I band alignment at zero vertical electric field, host rich correlated spin and charge physics. Here, combining large-scale first-principles calculations and optical reflection spectroscopy, we report a thorough study of the emergent moiré excitonic states and interlayer charge-transfer states in angle-aligned electron-doped MoSe$_2$/WS$_2$ moiré superlattices. The moiré excitonic states serve as sensitive optical probes to the localization profile of doped electrons. We observe a series of interlayer charge-transfer transitions from n/n$_0$ = 1 to 4 (where n$_0$ denotes the moiré density) when the vertical electric field switches the heterostructure band alignment from Type-I to Type-II. By tuning the vertical electric field, we can precisely control the interlayer electron localization, realizing a Fermi-Hubbard model with a tunable charge-transfer band on an effective honeycomb lattice. Furthermore, Monte Carlo simulation of the doping dependence of the electric-field susceptibility predicts that multiple correlated charge-ordered states appear at both integer and fractional fillings. Our results provide a holistic understanding of the emergent optical excitations and the correlated charge-transfer states in electron-doped MoSe$_2$/WS$_2$ moiré superlattices.

  PublisherOA PDF

• AI-Driven and Quantum-Informed Searches for Rare-Earth Free Magnets: Applications to Fe-Co-X (X=B, C, P, Si, S) Compounds

  SSRN Electronic Journal · 2026-01-01

  preprintOpen access1st authorCorresponding
  PublisherDOI

• Decoding atomic landscapes: Integrating electronic structure theory and high-resolution atomic force microscopy

  The Journal of Chemical Physics · 2026-01-08

  article

  High-resolution atomic force microscopy (HR-AFM) has emerged as a transformative technique for imaging and manipulating matter with atomic precision. By functionalizing the scanning probe with a CO molecule, HR-AFM enables direct visualization of chemical bonds, intermolecular interactions, charged states, and electron orbital signatures. We provide an overview of HR-AFM from both experimental and theoretical perspectives. The operational principles of frequency-modulation AFM and the role of tip functionalization are described, together with methods that combine AFM and STM for enhanced imaging and spectroscopy. Theoretical approaches, such as the virtual tip method, full density functional theory, frozen density embedding theory, and tip-tilting correction methods, enable the quantitative interpretation of tip-sample interactions and image contrast. These developments support applications of HR-AFM in resolving bond orders, functional groups, heteroatoms, and orbital fingerprints in single molecules, as well as in characterizing complex industrial hydrocarbons. Beyond imaging, HR-AFM also serves as a platform for controlled bond rupture and manipulation at the atomic scale. The benchmark Si(111)-(7 × 7) surface is revisited with recent insights into tip-induced contrast dynamics arising from B doping. Extensions of HR-AFM to state-resolved imaging of quantum defects in two-dimensional materials are also discussed. By combining high-resolution imaging with first-principles modeling, HR-AFM demonstrates a unique capability to reveal previously inaccessible surface phenomena, thereby further decoding the atomic landscapes of matter at the single-atom and molecular scale.

  PublisherDOI

• Topological and chiral phonons in two-dimensional transitional metal monocarbide monolayers

  Applied Physics Letters · 2026-02-16

  article

  Since the work of Zhao et al. in 2014, two-dimensional (2D) transition-metal monocarbides (TMMCs) have emerged as atomically thin materials. With unique metal–carbon bonding properties, 2D TMMCs exhibit enhanced structural stability and excellent electronic properties, making them ideal candidates for spintronics and flexible mechanical applications. However, the structural diversity and the phonon characteristics of 2D TMMCs remain underexplored. Here, we carry out a systematic first-principles investigation of five prototypical TMMC lattices, revealing 27 dynamically stable monolayers—seven of which host clean topological phonons and six of which host chiral phonons. The honeycomb-RuC and tetragonal-RuC (H-RuC and T-RuC) are selected as typical examples for detailed phonon spectral analyses and to assess their structural stabilities. Both H-RuC and T-RuC support topological phonons and phononic edge states, whereas chiral phonons arise exclusively at the K points in H-RuC due to its threefold rotational symmetry. Through phonon free-energy calculations coupled with thermodynamic modeling, T-RuC is preferred in the 2000 K temperature range and in biaxial compression, while H-RuC is more stable under tensile strain conditions. Our findings not only expand the 2D TMMC materials family but also illuminate the relationship between structural phases and phononic functionality, laying the groundwork for their integration into phononic applications in the future.

  PublisherDOI

• AI-driven and quantum-informed searches for rare-earth free magnets: Applications to Fe–Co–X (X=B, C, P, Si, S) compounds

  Journal of Magnetism and Magnetic Materials · 2026-03-06

  article1st authorCorresponding
  PublisherDOI

• supplemental materials

  Open MIND · 2026-02-20

  article

  The Supplemental material including：Detailed information of DFT calculations, Structural Information of TMMCs, Phonon Dispersion of TMMCs, Energy, Antiferromagnetic Configurations, Electronic Band Structures of TMMCs, Topological Phonon of Stable TMMCs, Phonon Vibration Mode Animation of TMMCs, T-P Phase Diagram of TMMCs

  DOI

• Tunable Interlayer Charge-transfer States in MoSe$_2$/WS$_2$ Moiré Superlattices

  arXiv (Cornell University) · 2026-05-07

  preprintOpen access

  Moiré superlattices formed by transition metal dichalcogenide (TMD) heterobilayers provide a versatile platform for studying strongly correlated electronic, excitonic, and topological phenomena in solids. In particular, angle-aligned MoSe$_2$/WS$_2$ heterobilayers, which have a Type-I band alignment at zero vertical electric field, host rich correlated spin and charge physics. Here, combining large-scale first-principles calculations and optical reflection spectroscopy, we report a thorough study of the emergent moiré excitonic states and interlayer charge-transfer states in angle-aligned electron-doped MoSe$_2$/WS$_2$ moiré superlattices. The moiré excitonic states serve as sensitive optical probes to the localization profile of doped electrons. We observe a series of interlayer charge-transfer transitions from n/n$_0$ = 1 to 4 (where n$_0$ denotes the moiré density) when the vertical electric field switches the heterostructure band alignment from Type-I to Type-II. By tuning the vertical electric field, we can precisely control the interlayer electron localization, realizing a Fermi-Hubbard model with a tunable charge-transfer band on an effective honeycomb lattice. Furthermore, Monte Carlo simulation of the doping dependence of the electric-field susceptibility predicts that multiple correlated charge-ordered states appear at both integer and fractional fillings. Our results provide a holistic understanding of the emergent optical excitations and the correlated charge-transfer states in electron-doped MoSe$_2$/WS$_2$ moiré superlattices.

  PublisherDOI

• Structure and magnetism of metastable Fe <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si15.svg" display="inline" id="d1e656"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>8</mml:mn> </mml:mrow> </mml:msub> </mml:math> Co <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si15.svg" display="inline" id="d1e664"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>8</mml:mn> </mml:mrow> </mml:msub> </mml:math> N <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si17.svg" display="inline" id="d1e672"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> compound

  Journal of Magnetism and Magnetic Materials · 2026-02-12 · 1 citations

  articleCorresponding
  PublisherDOI

Recent grants

• DMREF:SusChEM:Collaborative Research: Design and Synthesis of Novel Magnetic Materials

  NSF · $364k · 2014–2017

• DMREF:SusChEM:Collaborative Research: Design and Synthesis of Novel Magnetic Materials

  NSF · $550k · 2017–2022

• CDI-TYPE I-COLLABORATIVE Materials Informatics: Computational Tools for Discovery and Design

  NSF · $358k · 2009–2013

• Collaborative: Extensible Languages for Sustainable Development of High Performance Software in Materials Science

  NSF · $200k · 2010–2014

• ITR: Institute for the Theory of Advanced Materials in Information Technology

  NSF · $2.1M · 2005–2009

Frequent coauthors

• Marvin L. Cohen

  Lawrence Berkeley National Laboratory

  167 shared

• Steven G. Louie

  Lawrence Berkeley National Laboratory

  93 shared

• Murilo L. Tiago

  The University of Texas at Austin

  63 shared

• Serdar Öğüt

  University of Illinois Chicago

  51 shared

• Yousef Saad

  50 shared

• Tzu-Liang Chan

  University of Hong Kong

  47 shared

• Leeor Kronik

  Weizmann Institute of Science

  43 shared

• M. M. G. Alemany

  Universidade de Santiago de Compostela

  42 shared

Labs

• Jim Chelikowsky's LabPI

Education

• Ph.D., Physics

  The University of California at Berkeley

  1975

• B.S., Physics

  Kansas State University

  1970

Awards & honors

• John Simon Guggenheim Fellowship (1996)
• Fellow of the American Physical Society (1987)
• David Turnbull Lectureship Award from the Materials Research…
• David Adler Lectureship Award from the American Physical Soc…
• Fellow of the Materials Research Society (2011)