PostDoc - Solving the EoM for the 1RDM on quantum computing devices (Closed)

Post-doctoral position
Position category: PostDoc
Reference: 2023/74
Duration: 3 years
Application deadline: 2023/07/21
For more info contact the supervisors:
Mario Piris
How to apply

We are currently accepting applications for the above mentioned position. This is a unique opportunity for junior researchers with a recent PhD degree in Physics or related fields to join one of DIPC’s high-profile research teams.

The role

The aim of this research project is to find an accurate and computationally affordable method based on the one-particle reduced density matrix (1RDM) for the description of electronic correlation, even for challenging systems with significant multiconfigurational character. Instead of solving the Schrödinger equation directly, we will focus on solving the equation of motion (EoM) for the 1RDM. In classical electronic structure algorithms, the reconstruction of the 2RDM in terms of the 1RDM introduces an approximation, which limits the exact applications of the EoM. Quantum computers have the potential to exponentially speed up classical molecular calculations. However, existing algorithms have limitations; quantum phase estimation algorithms are intractable in current hardware, while variational quantum eigensolvers are based on approximate wavefunctions with no guaranteed convergence. Solving the EoM for the 1RDM should converge in the absence of noise to a solution that corresponds to an exact many-particle solution of the Schrödinger equation, therefore, we hope to generate a quantum algorithm, that is, a type of 1RDM-based quantum eigensolver, that will provide a significant step towards realizing accurate but scalable molecular simulations on quantum devices.

A strong background in programming and quantum chemistry is highly desired, preferably in first-order reduced density matrix functional theory (1RDMFT). Mastery of the DoNOF software package is very welcome.

Desired background & competences

We are looking for an independent thinker with a PhD in quantum chemistry. The ideal candidate should have a strong background in quantum chemical methods based on reduced density matrices, programming skills, experience in scientific programming languages (Fortran 90, C, Python), knowledge in modern parallelization (GPU, CUDA), and practical experience running chemical simulations. A passion for transforming quantum chemistry through the development of next generation methods (quantum computing, machine learning, etc) and their application to challenging chemistry is essential.

Working conditions

  • Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
  • Target start date: 2024/01/01

We provide a highly stimulating research environment, and unique professional career development opportunities.

We offer and promote a diverse and inclusive environment and welcomes applicants regardless of age, disability, gender, nationality, ethnicity, religion, sexual orientation or gender identity.

The center

DIPC is a research center whose mission is to perform and catalyze cutting-edge research in physics and related disciplines, as well as to convey scientific culture to society. Located in Donostia / San Sebastian (Basque Country, Spain), DIPC was born from a strategic alliance of both public institutions and private companies. Since 2008 DIPC is a 'Basque Excellence Research Center' (BERC) recognized by the Basque Government's Department of Education. In 2019, DIPC was also recognized as a "Severo Ochoa" Excellence Center by the Spanish Research Agency.

About the team

The candidate will work with Ikerbasque Research Professor Mario Piris Silvera.

How to apply

Interested candidates should submit an updated CV and a brief statement of interest to the following application email below. 

Reference letters are welcome but not indispensable.

The reference of the specific opening to which the candidate is applying should be stated in the subject line, and the application must be received before the application deadline.

Although candidates are welcome to contact the project supervisors to know further details about the proposed research activity, please be aware that the application will be evaluated only if it is submitted directly to the email address listed below as application email.

Selection process

Applications received by the deadline will be evaluated by a Committee designed by the DIPC board on the basis of the following criteria:

  • CV of the candidate (40%)
  • Adequacy of the candidate’s scientific background to the project (40%)
  • Reference letters (10%)
  • Other: Diversity in gender, race, nationality, etc. (10%)

Evaluation results will be communicated to the candidates soon after. Positions will only be filled if qualified candidates are found.

The DIPC may revoke its decision if the candidate fails to join by the appointed time, in which case the position will be awarded to the candidate with the next highest score, provided it is above 50 (out of 100).

However, the selected candidate may keep the position if, in the opinion of the Selection Committee, the candidate duly justifies the reasons why he or she cannot join before the specified deadline, and as long as the project allows it.


This project has received funding from the MCIN program “Severo Ochoa”, under reference AEI/ CEX2018-000867-S.


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The resolution of this opening has been already published. You can download it here.