Public Abstract

DE-SC0020145: COMMS: Center for Computational Mesoscale Materials Science

Award Status: Active

Institution: The Pennsylvania State University, University Park, PA
UEI: NPM2J7MSCF61
DUNS: 003403953

Most Recent Award Date: 08/29/2025
Number of Support Periods: 7
PM: Graf, Matthias

Current Budget Period: 08/01/2025 - 07/31/2026
Current Project Period: 09/01/2023 - 07/31/2026
PI: Chen, Long-Qing

Supplement Budget Period: N/A

Public Abstract

COMMS: Center for COmputational Mesoscale Materials Science L. Q. Chen, The Pennsylvania State University (Principal Investigator) I. Dabo, The Pennsylvania State University (Co-Investigator) E. A. Eliseev, Ukraine Academy of Sciences (Co-Investigator) V. Gopalan, The Pennsylvania State University (Co-Investigator) W. R. Hao, The Pennsylvania State University (Co-Investigator) J. M. Hu, University of Wisconsin at Madison (Co-Investigator) A. N. Morozovska, Ukraine Academy of Sciences (Co-Investigator) Objectives: The central goal of the Center is to develop mesoscale computational models, efficient numerical algorithms for exascale computation, and software validated by experiments for quantum and functional materials.The focus is on distilling and translating the essential physics of strong electron correlation, topological spin, charge, orbital and lattice textures, and dynamical phenomena on the ultrafast time scales into phase-field phenomenology towards predicting emergent mesoscale quantum orders and pattern formations from femtosecond-to-equilibrium time scales. Two specific objectives of the renewal proposal are to: (1) Significantly expand the scope and capability of mesoscale computational models based on the phase-field method for understanding and predicting the formation and dynamical evolution of mesoscale structures in systems exhibiting complex polar and magnetic textures, metal-insulator transitions, superconductivity, and quantum Hall effect; and (2) Develop new software modules and tools that will be deployed in the open-source environment under Q-POP(Quantum Phase-Field Open-Source Package) and parallelized to enable petascale and exascale computing for understanding mesoscale quantum phenomena towards accelerating materials insertion into next-generation neuromorphic computing chips, terahertz spintronic and magnonic devices, and superconducting qubits for quantum memories and transducers. Research and methods: Mesoscale science of quantum materials is a new frontier for the applications of the phase-field method. Built upon the accomplishments of the current award period, the specific efforts of the renewal proposal are to: (1) Further extend our dynamic phase-field model (DPFM) of coupled structural and electronic carrier dynamics to photon dynamics through the study of the formation and responses of mesoscale structures to external mechanical and electromagnetic fields under the influence of the electronic system such as light-excited electronic carriers; (2) Construct a set of novel phase-field models of coupled phase transitions such as metal-insulator transitions, magnetic phase transitions, and superconducting phase transitions to study mesoscale electronic and structural pattern formation and evolution under the influence of lattice strain and chemical doping; (3) Develop and deploy the main modules of Q-POP, namely, Q-POP-IMT(Year 1), Q-POP-FerroDyn (Year 2), and Q-POP-SuperCon (Year 3), as well as a number of powerful input/output (I/O), data-generation, and mesostructure characterization tools through annual workshops on phase-field method and software for quantum materials; and (4) Experimentally validate and iteratively refine the theory and computational tools using atomic-scale controlled materials synthesis in tandem with cutting-edge quantum characterization methods. The program brings together an interdisciplinary team of experts in mesoscale phase-field method and model development (Chen), thermodynamics from electronic-structure calculations (Dabo), thermodynamic theory of phase transitions (Eliseev), advanced numerical algorithms and peta-/exascale implementation (Hao), experimental characterization of mesostructures and their responses (Gopalan), phase-field modeling of ferroic and quantum devices (Hu), and analytical and numerical thermodynamic calculations of coupled electronic and structural phase transitions including their size effect (Morozovska). The project will involve extensive collaborations with experts outside the core team on dynamical mean field theory, crystal growth, and experimental characterization of mesoscale structures of quantum materials at several DOE Labs and a number of academic institutions. Outcome and Impacts: An outcome is an experimentally validated software package, Q-POP, parallelized to enable petascale and exascale computing for understanding and predicting the mesostructures of quantum and functional materials and their responses to external stimuli towards designing device architectures for harnessing these functionalities. The project will fund and train 4 graduate students and 1 postdoc in the cutting-edge field of mesoscale modeling of quantum materials. The team will strive to create an interdisciplinary, diverse, inclusive and equitable environment for research.

COMMS: Center for COmputational Mesoscale Materials Science

L. Q. Chen, The Pennsylvania State University (Principal Investigator)

I. Dabo, The Pennsylvania State University (Co-Investigator)

E. A. Eliseev, Ukraine Academy of Sciences (Co-Investigator)

V. Gopalan, The Pennsylvania State University (Co-Investigator)

W. R. Hao, The Pennsylvania State University (Co-Investigator)

J. M. Hu, University of Wisconsin at Madison (Co-Investigator)

A. N. Morozovska, Ukraine Academy of Sciences (Co-Investigator)

Objectives: The central goal of the Center is to develop mesoscale computational models, efficient numerical algorithms for exascale computation, and software validated by experiments for quantum and functional materials.The focus is on distilling and translating the essential physics of strong electron correlation, topological spin, charge, orbital and lattice textures, and dynamical phenomena on the ultrafast time scales into phase-field phenomenology towards predicting emergent mesoscale quantum orders and pattern formations from femtosecond-to-equilibrium time scales. Two specific objectives of the renewal proposal are to: (1) Significantly expand the scope and capability of mesoscale computational models based on the phase-field method for understanding and predicting the formation and dynamical evolution of mesoscale structures in systems exhibiting complex polar and magnetic textures, metal-insulator transitions, superconductivity, and quantum Hall effect; and (2) Develop new software modules and tools that will be deployed in the open-source environment under Q-POP(Quantum Phase-Field Open-Source Package) and parallelized to enable petascale and exascale computing for understanding mesoscale quantum phenomena towards accelerating materials insertion into next-generation neuromorphic computing chips, terahertz spintronic and magnonic devices, and superconducting qubits for quantum memories and transducers.

Research and methods: Mesoscale science of quantum materials is a new frontier for the applications of the phase-field method. Built upon the accomplishments of the current award period, the specific efforts of the renewal proposal are to: (1) Further extend our dynamic phase-field model (DPFM) of coupled structural and electronic carrier dynamics to photon dynamics through the study of the formation and responses of mesoscale structures to external mechanical and electromagnetic fields under the influence of the electronic system such as light-excited electronic carriers; (2) Construct a set of novel phase-field models of coupled phase transitions such as metal-insulator transitions, magnetic phase transitions, and superconducting phase transitions to study mesoscale electronic and structural pattern formation and evolution under the influence of lattice strain and chemical doping; (3) Develop and deploy the main modules of Q-POP, namely, Q-POP-IMT(Year 1), Q-POP-FerroDyn (Year 2), and Q-POP-SuperCon (Year 3), as well as a number of powerful input/output (I/O), data-generation, and mesostructure characterization tools through annual workshops on phase-field method and software for quantum materials; and (4) Experimentally validate and iteratively refine the theory and computational tools using atomic-scale controlled materials synthesis in tandem with cutting-edge quantum characterization methods.

The program brings together an interdisciplinary team of experts in mesoscale phase-field method and model development (Chen), thermodynamics from electronic-structure calculations (Dabo), thermodynamic theory of phase transitions (Eliseev), advanced numerical algorithms and peta-/exascale implementation (Hao), experimental characterization of mesostructures and their responses (Gopalan), phase-field modeling of ferroic and quantum devices (Hu), and analytical and numerical thermodynamic calculations of coupled electronic and structural phase transitions including their size effect (Morozovska). The project will involve extensive collaborations with experts outside the core team on dynamical mean field theory, crystal growth, and experimental characterization of mesoscale structures of quantum materials at several DOE Labs and a number of academic institutions.

Outcome and Impacts: An outcome is an experimentally validated software package, Q-POP, parallelized to enable petascale and exascale computing for understanding and predicting the mesostructures of quantum and functional materials and their responses to external stimuli towards designing device architectures for harnessing these functionalities. The project will fund and train 4 graduate students and 1 postdoc in the cutting-edge field of mesoscale modeling of quantum materials. The team will strive to create an interdisciplinary, diverse, inclusive and equitable environment for research.