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strongly recommended. • High Performance Computing. • Experience with High Throughput Calculations will be valued but it is not essential. • Previous knowledge of Density Functional Theory (DFT) 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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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
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Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: • First-principles atomistic simulations with packages
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, molecular, optical and chemical physics, high energy density and plasma physics, condensed matter physics, astrophysics and atmospheric sciences. Please see here for more information: https://www.unr.edu
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complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations
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apply approximation methods for interpolating electronic/phononic/thermodynamic properties of disordered crystal materials. Design and implement high-throughput density functional theory (DFT) workflows
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in Journal Citation Indexed (JCR) journals. Qualification or experience in any of the following disciplines: Life Cycle Assessment, Density Functional Theory or Materials Experimentation
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atomistic simulation methods, such as molecular dynamics, density functional theory, and machine-learning force fields, to elucidate the deformation mechanisms activated by external stimuli. The candidate
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Skills Familiarity with density functional theory and beyond-mean-field techniques. Knowledge of high-performance computing methods. The duties, qualification requirements, and language skills of a