Locum Density Functional Theory Jobs (NOW HIRING)

... density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators across Argonne, other national laboratories, universities, and ...

Generate high fidelity training datasets from quantum chemistry and density functional theory (DFT) calculations to support development of next-generation simulation capabilities * Utilize ...

Develop and integrate advanced computational workflows, including AI/ML models, multi-scale simulations, density functional theory (DFT), molecular dynamics (MD), finite element modeling (FEM), and ...

... density-functional and dynamical mean-field-theory levels, metal-insulator and structural phase transitions, quantum critical points, nonlinear and anomalous responses, optical traps, quantum ...

... density-functional and dynamical mean-field-theory levels, metal-insulator and structural phase transitions, quantum critical points, nonlinear and anomalous responses, optical traps, quantum ...

You will be the person in the room who understands both the physics of a density functional theory calculation and the API call needed to run it at scale. You will work directly with customers ...

... density functional theory calculations and machine learning (ML) to model the life- cycle stability in beyond-lithium ion batteries. Job Related Minimum Required Education and Experience Ph.D. in ...

Experienced running density functional theory (DFT) software packages such as JDFTx for VASP. . Job Application Submission Window The anticipated closing window for application submission is up to 30 ...

Familiarity with atomistic (e.g. molecular dynamics, Monte Carlo) and/or ab initio (e.g. density functional theory) computational tools. * Knowledge, Skills, Abilities: * High performance computing ...

PyTorch * Familiarity with atomistic simulation methods, molecular modeling, density functional theory (DFT), molecular dynamics (MD), or high-throughput computational screening workflows.

Experience with density functional theory (DFT) or other computational modeling methods. Candidates must meet the required qualifications at the time of appointment. Application materials must state ...

An ideal candidate should have experience in modeling electrochemical reactions on surfaces and interfaces using first-principles density functional theory (DFT), grand canonical DFT (GC-DFT ...

... density functional theory and molecular dynamics to mesoscale and microstructure-informed continuum simulations. Posting Duration This posting will be open for application submissions for a minimum ...

Generate high fidelity training datasets from quantum chemistry and density functional theory (DFT) calculations to support development of next-generation simulation capabilities * Utilize ...

An ideal candidate should have experience in modeling electrochemical reactions on surfaces and interfaces using first-principles density functional theory (DFT), grand canonical DFT (GC-DFT ...

Familiarity with atomistic (e.g. molecular dynamics, Monte Carlo) and/or ab initio (e.g. density functional theory) computational tools. * Knowledge, Skills, Abilities: * High performance computing ...

Design, execute, and analyze first-principles density functional theory (DFT) calculations using VASP and related periodic/molecular electronic structure codes (e.g., Q-Chem) to investigate ...

Experienced running density functional theory (DFT) software packages such as JDFTx for VASP. Job Application Submission Window The anticipated closing window for application submission is up to 30 ...

Generate high fidelity training datasets from quantum chemistry and density functional theory (DFT) calculations to support development of next-generation simulation capabilities * Utilize ...

... link density, cure kinetics, and formulation-to-processing-to-property relationships. This is a ... Ability to use simulations, theory, descriptors, or mechanistic understanding to inform modeling ...