Internship Density Functional Theory Jobs (NOW HIRING)

Density Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: * First-principles simulations with ...

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

... 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 ...

... 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 (DFT), molecular dynamics, Monte Carlo methods, and freeenergy perturbation calculations. Develop and implement novel computational methodologies and scalable workflows that ...

... 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 ...

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 applications to transition-metal containing molecular complexes. * Hybrid quantum mechanics/molecular mechanics (QM/MM) methods * Experience in applications of data science ...

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 ...

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

Density functional theory applications to transition-metal containing molecular complexes. * Hybrid quantum mechanics/molecular mechanics (QM/MM) methods * Experience in applications of data science ...

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

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 ...

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 ...

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 ...

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