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Physical Sciences and Mathematics Commons™
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Full-Text Articles in Physical Sciences and Mathematics
Developments Of Machine Learning Potentials For Atomistic Simulations, Howard Yanxon
Developments Of Machine Learning Potentials For Atomistic Simulations, Howard Yanxon
UNLV Theses, Dissertations, Professional Papers, and Capstones
Atomistic modeling methods such as molecular dynamics play important roles in investigating time-dependent physical and chemical processes at the microscopic level. In the simulations, energy and forces, sometimes including stress tensor, need to be recalculated iteratively as the atomic configuration evolves. Consequently, atomistic simulations crucially depend on the accuracy of the underlying potential energy surface. Modern quantum mechanical modeling based on density functional theory can consistently generate an accurate description of the potential energy surface. In most cases, molecular dynamics simulations based on density functional theory suffer from highly demanding computational costs. On the other hand, atomistic simulations based on …
Chemical And Electronic Surface Structure Of Chalcopyrite-Based Thin Films For Solar Water Splitting, James C. Carter
Chemical And Electronic Surface Structure Of Chalcopyrite-Based Thin Films For Solar Water Splitting, James C. Carter
UNLV Theses, Dissertations, Professional Papers, and Capstones
In recent years, various thin film solar devices have reached markedly high efficiencies on both the laboratory and large area scale. To further evaluate their potential, and help drive device optimization of efficient solar devices, a detailed understanding of the chemical and electronic structure of the surfaces and interfaces is required. It is these interfaces that play a pivotal role in dictating aspects of device performance. Chalcopyrite-based materials, such as Cu(In,Ga)S2 (CIGS) are regarded as one of the most promising absorber materials for use in highly efficient solar devices. In the context of photoelectrochemical (PEC) hydrogen generation, the tunability of …