Two senior and one junior post-doctoral positions in Computational Materials Science are currently available at the University of Modena and Reggio Emilia (Italy) in the Department of Physics, Computer Science and Mathematics. The successful candidates will play a significant role in applying and possibly developing computational approaches to materials for quantum information technologies (quantum computing, communication and sensing). The postdocs will work under the supervision of Marco Govoni (https://marcogovoni.com/).

Positions offered:

• 1 senior post-doctoral position for 2 years, starting in early 2024. Eligible candidates should have a Ph.D. degree in physics or chemistry or materials science and experience in computer simulations.
• 1 senior post-doctoral position for 1 year, renewable for up to 3 years, starting in early 2024. Eligible candidates should have a Ph.D. degree in physics or chemistry or materials science and experience in computer simulations.
• 1 junior post-doctoral position for 1 year, renewable for up to 3 years, starting in early 2024. Eligible candidates should be in the last year of their Ph.D. program or have recently completed their Ph.D. program in physics or chemistry or materials science.

A competitive salary package commensurate to qualifications and experience will be offered.

Required skills:

• Proficiency in one of the following areas: 
  • first principles electronic structure calculations
  • many-body perturbation theory
  • ab initio molecular dynamics
  • machine learning applied to materials science problems
• Excellent communication skills in English, good coding skills with Python, as well as marked enthusiasm for research and creativity are mandatory.

The ideal candidates should have a robust and documented expertise in applying density-functional-theory (DFT) to materials science problems, as well as flexibility in the use of diverse methods and computer codes, such as Quantum Espresso (https://www.quantum-espresso.org/). Previous experience with Green’s function-based methods to describe excited states (GW, BSE, TDDFT, DMFT) or quantum embedding schemes is considered a plus.

How to express interest

Interested applicants should send an email to Marco Govoni ([email protected]) with the following documents:

• CV with a list of publications
• a short paragraph with research highlights (see comments below)
• a list of up to two professional references that may be contacted.

The highest priority will be given to candidates who express interest by January 11th, 2024. The positions will remain open until suitable candidates are found.

In the research highlights, the candidate should summarize their research accomplishments and interests, emphasizing experience in any of the following topics:

• Use or development of computational methods to treat correlation beyond DFT (GW, BSE, TDDFT, DMFT, embedding schemes, or other similar methods).
• Analysis of simulations to interpret or predict excited states properties of molecules or materials, potentially also involving collaboration with experimental partners.
• Projects where the candidate carried out data-intense (high-throughput, machine learning) and/or compute-intense workflows, potentially also involving the use of leadership class computing facilities (e.g., CINECA). Projects where the candidate coded analysis tools in Python, and/or contributed to the development of parallel scientific applications (e.g., written in C, C++, Fortran, and that use MPI and GPU acceleration). Please include links to code repositories, if available. 
• Use of hybrid classical/quantum algorithms to carry out atomistic simulations on quantum computers.

Responsibilities 

The research projects available will focus on modeling and simulating properties of defects, such as the NV-center in diamond, for applications in quantum information science. Simulation techniques developed within the last couple of years will be leveraged, for instance the ability to compute forces for excited states, energies using a quantum embedding framework, and the ability to scale simulations to large number of GPU nodes. In addition to carrying out simulations, the candidates may also contribute to method and code development. The development of open source software, such as Qbox (http://qboxcode.org/) or West (https://west-code.org/), will be done in collaboration with research groups participating in the Midwest Integrated Center for Computational Materials (MICCoM, https://miccom-center.org), a computational materials science center with partners at Argonne National Lab, University of Chicago, University of Modena and Reggio Emilia, University of California Davis, and University of Notre Dame. The analysis of simulations will help characterize and model the structural, charge, spin, and optical properties of defects in materials that are relevant for quantum communication and sensing. The research projects will involve a closed feedback loop with experimental work performed at Argonne National Lab (USA) and at the University of Torino (Italy). The ideal candidates are expected to interact fruitfully with all partners involved in the projects, disseminate results at national and international conferences, and interact with incoming graduate students.

Host Institution

The University of Modena and Reggio Emilia, founded in 1175, is among the academic institutions with the longest track record. Modena is a city in Italy with a high quality of living standards, in a region with a strong technological vocation. The department that hosts the positions has a stimulating and interdisciplinary environment, with strong connections with research activities carried out at the CNR-NANO National Research Laboratory, covering a vast range of research topics: from quantum sciences and technologies to materials for energy. Significant efforts are devoted to the development of advanced computational algorithms and methods for condensed-matter and nano-systems, from density-functional theory to many-body perturbation theory, with particular emphasis on high-throughput materials discovery and excited-state phenomena.