Summary
The Quantum Chemistry Development group at the Donostia International Physics Center (DIPC), led by Dr. Eduard Matito and Dr. Rubén R. Ferradás, is seeking a highly motivated candidate for a fully funded 3-year PhD research position. The project focuses on electronic structure theory and the design of novel density functional approximations (DFAs) that depart from traditional homogeneous electron gas models to achieve greater predictive accuracy.
PhD Scholarship: Development of New Density Functional Approximations
Key Information Overview
| Parameter | Details |
| Position / Designation | PhD Student / Doctoral Researcher |
| Host Institution | Donostia International Physics Center (DIPC) |
| Research Group | Quantum Chemistry Development Group |
| Supervisors | Dr. Eduard Matito & Dr. Rubén R. Ferradás |
| Research Area | Theoretical & Computational Chemistry / Electronic Structure Theory |
| Duration | 3 years (with potential 1-year extension based on funding) |
| Location | San Sebastián (Donostia), Basque Country, Spain |
| Application Deadline | August 31, 2021 |
Designation
PhD Researcher / Doctoral Candidate (Supervised by Dr. Eduard Matito and Dr. Rubén R. Ferradás)
Research Area
- Field: Quantum Chemistry, Electronic Structure Theory, and Density Functional Theory (DFT)
- Focus: Method development, Kohn-Sham equation inversion, Harmonium Atom models, and orbital-free DFT formulations.
Location
Donostia International Physics Center (DIPC)
Paseo Manuel de Lardizabal, 4, 20018 Donostia–San Sebastián, Basque Country, Spain
Eligibility & Qualifications
- Academic Degree: University degree (Bachelor’s/Master’s) in Chemistry, Physics, or Mathematics.
- Core Competencies: Solid background in quantum mechanics, advanced mathematics, and computational chemistry.
- Language Proficiency: Strong verbal and written communication skills in English.
- Technical Skills: Experience with Mathematica® and programming (specifically Fortran or C++) is highly desirable.
- Inclusivity: Open to candidates of all nationalities, genders, and backgrounds.
Scholarship Description
Density Functional Theory (DFT) is the most widely applied method for modeling the electronic structure of molecular systems; however, current exchange-correlation (XC) approximations often lack transferability and struggle with complex interactions.
This PhD project adopts a bottom-up approach to build new XC functionals that do not depend on the homogeneous electron gas model. The research involves two main tracks:
- Deriving the XC potential by inverting the Kohn-Sham equation of simple physical models (such as the two-electron Harmonium Atom).
- Constructing correlation functionals using physically motivated partitions of the pair density.
Benefits:
- Full funding for 3 years (with possible 1-year extension).
- Dedicated office space and high-performance computing resources.
- Travel support for attending international conferences and workshops.
How to Apply
Eligible candidates must send an application directly via email to the project supervisors:
- Dr. Eduard Matito:
ematito@gmail.com - Dr. Rubén R. Ferradás:
ruben.richard.ferradas@gmail.com
Application Package:
- Updated Curriculum Vitae (CV).
- A brief Statement of Interest / Cover Letter.
- Reference letters (optional, but recommended).
Last Date to Apply
- Application Deadline: August 31, 2021
