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, 7503–7507 (2015) • collaborate with theoreticians at CEMES to compare experiments with the band structure first-principles calculations based on the density functional theory (DFT). The National Intense
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, or demonstrate a willingness to acquire relevant expertise rapidly. Proficiency in coding, numerical modeling, and experience with periodic DFT codes or MOLCAS are desirable attributes. The start date
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into polymer matrices. - Use of luminescent species for applications such as sensors. - Knowledge of DFT‑type simulation methods for modeling molecular properties. - Experience writing scientific articles and
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will focus on the development of GPU-accelerated GPAW software based on density functional theory (DFT) for constant-potential calculations within a plane-wave framework. The developed software will be
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criteria Prior expertise in the application of DFT and/or expertise in classical and ab initio molecular dynamics techniques for modeling properties and/or reactivity in solution. Website for additional job
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an autonomous framework for setting up, executing, and optimizing complex electronic structure workflows, ranging from ground-state Density Functional Theory (DFT) to many-body perturbation theory methods such as
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with near-DFT fidelity. Perform MD simulations to quantify thermal transport across interfaces and evaluate phonon coupling/phonon scattering mechanisms. Derive design rules relating synthesis to thermal
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functional theory (DFT), anharmonic lattice dynamics, machine learning force fields, transport, and high-performance computing (HPC). Position Specific Responsibilities/activities: Perform ab-initio
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Discrete Fourier Transform-Spread-Orthogonal Frequency Division Multiplexing - DFT-s-OFDM Resource allocation and security design: Simultaneous wireless information and power transfer, physical layer design
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of Group/Project: We are building an optimisation-driven framework that makes AI models reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses