Simulation Phd Jobs in Lubbock, TX (NOW HIRING)

Position Description
Performs specialized Post Doctoral work in the planning, conducting and/or supervision of original research. Responsible for participating in a research project associated with PhD studies and the interpretation of the results of publication. Work is performed under supervision of graduate faculty members with evaluation based on accomplishment of assigned objectives and overall effectiveness of project. May supervise research and student assistants.
Major/Essential Functions

1. 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 electrochemical reaction mechanisms, surface science phenomena, and solvation effects, including implementation and benchmarking of advanced exchange-correlation functionals and implicit solvation models
2. Develop, train, and validate machine-learned interatomic potentials (ML-IPs) and use them to run molecular dynamics simulations (e.g., LAMMPS) of complex materials systems, integrating results with DFT reference data to ensure physical accuracy and transferability.
3. Mentor and provide technical guidance to graduate students, masters students, and undergraduate researchers in the group, including training on computational workflows, code usage, and best practices for reproducible research, while contributing to manuscript preparation and dissemination of results in peer-reviewed publications.

Preferred Qualifications

• Experience with molecular electronic structure codes (e.g., Q-Chem, ORCA) and coupled-cluster or other high-level wavefunction methods for benchmarking DFT functionals.
• Familiarity with hybrid or meta-GGA exchange-correlation functionals (e.g., B97M-V, SCAN) and their periodic implementations.
• Experience with charge-constrained DFT (CDFT), population analysis methods, or techniques for quantifying self-interaction error.
• Background in electrocatalysis, hydrogen evolution reaction (HER), or related energy conversion chemistry.
• Experience training ML-IP architectures (e.g., Gaussian Approximation Potentials, neural network potentials, MACE, NequIP) on DFT-generated training data.
• Prior experience mentoring students in a research group setting.
• Experience developing or applying machine-learned interatomic potentials for molecular dynamics simulations.

Required Qualifications
PhD in area of project specialization. Knowledge of modern research practices, the methods, resources, and standards thereof. Ability to organize work effectively, conceptualize and prioritize objectives and exercise independent judgment based on an understanding of organizational policies and activities. Ability to integrate resources, policies, and information for the determination of procedures, solutions and other outcomes. Ability to establish and maintain effective work relationships with other employees and the public. Ability to plan and allocate the workload of employees, providing direct training and supervision as needed.
This position is designated as involving access to critical infrastructure systems and/or research, as defined by Texas Executive Order GA-48. As such, candidates must successfully complete a comprehensive background check prior to employment. Employees are required to comply with all applicable state and federal regulations related to the protection of critical infrastructure. Ongoing employment is dependent upon maintaining eligibility for access and successfully passing periodic security and compliance reviews.
Safety Information
Adherence to robust safety practices and compliance with all applicable health and safety regulations are responsibilities of all TTU employees.
Pay Statement
Compensation is commensurate upon the qualifications of the individual selected and budgetary guidelines of the hiring department, as well as the institutional pay plan.
EEO Statement
All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, national origin, age, disability, genetic information or status as a protected veteran.
About the University
Founded in 1923, Texas Tech University began with a mission to serve the needs of West Texas, but its impact has always reached far beyond. Today, Texas Tech, located in Lubbock (pop. 300,000+), is home to a vibrant community of more than 42,000 students.Texas Tech's 1,800-acre campus showcases Spanish Renaissance architecture and is home to one of the country's largest public art collections. Its 13 colleges include a prestigious School of Law and a distinguished School of Veterinary Medicine. These programs equip students with the skills and knowledge needed to excel in their respective fields. Built on the values of West Texas - hard work, grit and authenticity - the university graduates students who are deeply engaged in service to their communities and well-positioned to succeed in the world. Texas Tech is committed to achieving research and scholarly accomplishments that compare favorably to the member institutions of the Association of American Universities (AAU). For more than 100 years, Texas Tech has been a premier destination for those seeking a world-class education and a unique, personalized experience as a member of the Red Raider family.
Knowledge, Skills, and Abilities

• Demonstrated proficiency in plane-wave DFT codes, particularly VASP, including practical experience with pseudopotentials, k-point sampling, structural relaxation, and electronic structure analysis.
• Working knowledge of implicit and/or explicit solvation methods for modeling electrochemical interfaces.
• Strong programming/scripting ability (e.g., Python, bash) for automating computational workflows and processing large datasets.
• Familiarity with high-performance computing (HPC) cluster environments, including job scheduling systems (e.g., SLURM).
• Excellent written and verbal communication skills, with demonstrated ability to prepare manuscripts for peer-reviewed publication.
• Ability to mentor junior researchers and communicate technical concepts clearly to a varied research team.