基本信息
views: 7
Career Trajectory
Bio
High-performance computing in atomistic materials science
Development and application of high-performance atomistic materials simulations methods, particularly first principles quantum mechanics for extended (bulk and surface) systems.
Quantum Electronic Structure Method Development: SeqQuest
Principal architect of the QUEST suite of Gaussian-basis density functional theory (DFT) pseudopotential codes developed at Sandia, encompassing both fundamental physics methods and algorithm development, and optimized code implementation and parallelization. Emphasis on methods for supercell calculations of defects in materials, particularly proper treatment of electrostatic boundary conditions for charged and polar species.
Multiscale Material Simulations Methods Development
Development of physics-based quantum-compatible semi-empirical potentials, integration of "multiscale" atomistic methods into a unified tool set, driven by problem needs. Challenge applications: radiation effects in electronic devices (defects and defect evolution in semiconductors, Si, GaAs, and other III-V's, defect chemistry and aging in bulk silica and at Si-SiO2 interfaces), chalcogenide phase-change materials for electronic memory devices (Ge-Sb-Te compounds), aging of metal hydrides, graphene.
General applications areas
Chemical and electronic properties of defects in bulk oxides and semiconductors, amorphous materials, surface chemistry and catalysis, structural energetics of surface relaxations and bulk crystal phases.
Some past focus areas:
Nuclear energy waste forms, chemistry and disposition
Methods and models for predicting aging and degradation of nuclear waste forms in engineered repositories (NEAMS), from electronic-atomistic through continuum models.
Electrochemistry with fields for battery applications
Integrated predictive methods for modeling electrochemistry at electrode-electrolyte interfaces from first principles, coupling density functional theory and solvation models with full rigorous treatment of boundary conditions.
Research Interests
Papers共 94 篇Author StatisticsCo-AuthorSimilar Experts
By YearBy Citation主题筛选期刊级别筛选合作者筛选合作机构筛选
时间
引用量
主题
期刊级别
合作者
合作机构
Springer eBookspp.185-222, (2023)
Cited0Views0Bibtex
0
0
Physical reviewno. 20 (2023)
Physical Review Bno. 23 (2022)
Physical reviewno. 22 (2022)
semanticscholar(2021)
Cited1Views0Bibtex
1
0
Load More
Author Statistics
Co-Author
Co-Institution
D-Core
- 合作者
- 学生
- 导师
Data Disclaimer
The page data are from open Internet sources, cooperative publishers and automatic analysis results through AI technology. We do not make any commitments and guarantees for the validity, accuracy, correctness, reliability, completeness and timeliness of the page data. If you have any questions, please contact us by email: report@aminer.cn