A5093482526- Advanced NMR Techniques and Applications
- Electron and X-Ray Spectroscopy Techniques
- Advancements in Battery Materials
- Semiconductor materials and devices
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- X-ray Spectroscopy and Fluorescence Analysis
- Zeolite Catalysis and Synthesis
- Advanced Memory and Neural Computing
- Integrated Circuits and Semiconductor Failure Analysis
- Advancements in Semiconductor Devices and Circuit Design
- Silicon Nanostructures and Photoluminescence
- Matrix Theory and Algorithms
Massachusetts Institute of Technology
2024
University of Cambridge
2023-2024
The atomistic structure of lithium nickelate (LiNiO2), the parent compound Ni-rich layered oxide cathodes for Li-ion batteries, continues to elude a comprehensive understanding. common consensus is that material exhibits local Jahn–Teller distortions dynamically reorient, resulting in time-averaged undistorted R3̅m structure. Through combination ab initio molecular dynamics (AIMD) simulations and variable-temperature X-ray diffraction (VT-XRD), we explore LiNiO2 as function temperature....
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation the analytical nuclear gradient for Kohn-Sham time-dependent density functional theory (TDDFT), employing Tamm-Dancoff approximation (TDA) and Gaussian-type atomic orbitals as basis functions. We discuss GPU-efficient algorithms derivatives electron repulsion integrals exchange-correlation functionals within range-separated scheme....
The atomistic structure of lithium nickelate (LiNiO2), the parent compound Ni-rich layered oxide cathodes for Li-ion batteries, continues to elude a comprehensive understanding. common consensus is that material exhibits local Jahn-Teller distortions dynamically reorient, resulting in time-averaged undistorted R3 ̅m structure. Through combination ab initio molecular dynamics (AIMD) simulations and variable-temperature X-ray diffraction (VT-XRD), we explore LiNiO2 as function temperature....
Singlet exciton fission has the potential to increase efficiency of crystalline silicon solar cells beyond conventional single junction limit. Perhaps largest obstacle achieving this enhancement is uncertainty about energy coupling mechanisms at interfaces between and materials such as tetracene. Here, previously reported silicon-hafnium oxynitride-tetracene structure studied a combination magnetic-field-dependent photoluminescence measurements density functional theory calculations used...
Abstract Singlet exciton fission has the potential to increase efficiency of crystalline silicon solar cells beyond conventional single junction limit. Perhaps largest obstacle achieving this enhancement is uncertainty about energy coupling mechanisms at interfaces between and materials such as tetracene. Here, previously reported silicon‐hafnium oxynitride‐tetracene structure studied a combination magnetic‐field‐dependent photoluminescence measurements density functional theory calculations...
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation the analytical nuclear gradient for Kohn-Sham time-dependent density functional theory (TDDFT), employing Tamm-Dancoff approximation (TDA) and Gaussian-type atomic orbitals as basis functions. We discuss GPU-efficient algorithms derivatives electron repulsion integrals exchange-correlation functionals within range-separated scheme....