About the Project
In recent years, electronic structure calculations have become essential across fields like physics, chemistry, materials science, biology, and nanotechnology, filling roles that were hard to imagine two decades ago. This shift stems from the development of density functional theory (DFT) over the last fifty years, coupled with advancements in computational software and hardware. The significance of DFT in electronic structure theory was highlighted when the 1998 Nobel Prize in Chemistry was…
shared between W. Kohn for his work on DFT and J. Pople for his contributions to computational quantum chemistry. This shared prize reflected the importance of combining DFT and wavefunction theory (WFT) to overcome each theory’s limitations—DFT’s approximation constraints and WFT’s scalability challenges.
To address these issues and meet the demand for precise electronic structure predictions for complex systems, integrating DFT and WFT could provide new insights. Yet, integrating DFT and WFT remains challenging due to their differing philosophies. Current methods, such as DFT-based perturbation theory (DFTPT), reveal instabilities in energy calculations, often resulting in unphysically low values.
A recent approach suggests a natural integration by constructing a WFT-based method that directly aligns with DFT’s Kohn-Sham (KS) system, without additional constraints on the density. This novel approach shifts the goal of electronic structure calculations from minimizing total energy to minimizing a specific positive energy difference, which directly yields the KS potential. Minimizing the energy difference effectively identifies the best zero-order Hamiltonian with a weak remainder, enhancing calculation stability.
Using this framework an optimally converging expansion of the KS potential has been constructed. It has also been shown that this expansion solves the severe problem of variational collapse of the total energy based on second order many-body-perturbation theory.
This project aims to implement this new exchange-correlation functional. Initially, it will focus on atoms and molecules with localized basis sets, with a potential to expand to solid-state systems using plane-wave basis sets, adaptable to the PhD student's interests.
For more information about the condensed matter physics section at Durham University please see here.
Sponsor: EPSRC
Name of supervisor(s): Dr. Nikitas Gidopoulos
Eligibility Criteria: You must have or expect a First-Class honour bachelor's degree, or at least a 2:1 Integrated master’s degree or a master’s degree in an appropriate subject, from a recognised university (or equivalent).
Applications are open to Home, international and EU candidates.
If English is not your first language, you must have IELTS 6.5 overall (with a minimum of 6 in all sub-skills) or equivalent evidence of English language proficiency.
How to apply: You must apply through the University’s admission system: How to Apply - Durham University. One application can be used for multiple projects.
You will need to:
- Provide the project title and supervisor’s name under the ‘Programme Related Information’ section.
- Provide details of any funding you have secured or intend to apply for under ‘Additional Information – Funding Information’. This may include CSC, DDS, STFC or EPSRC funding. Please select ‘Other Funding’ and enter the details in the text box provided. You can also include this information under ‘Programme Related Information’.
- Upload your CV under the ‘Experience’ section by selecting ‘Yes’ and uploading the document.
- Upload a personal statement/cover letter under the ‘Personal Statement’ section.
- Provide a short research proposal of a few paragraphs, no longer than one page, outlining your research interests under the ‘Research Proposal’ section.
- Upload your degree transcripts and certificates and, if English is not your first language, evidence of your English language qualifications.
- Provide details for two academic referees, including their email addresses, so that we can contact them directly. Please ensure you consent to the University contacting your referees when completing your application.
Contact: For informal enquiries please contact nicholas.bristowe@durham.ac.uk (general) or nikitas.gidopoulos@durham.ac.uk (project specific).
Funding Notes
This EPSRC studentship will be awarded on a competitive basis between projects. Besides these EPSRC studentships, interested candidates may also consider external sources of funding which they may be eligible for.
Start date and duration October 2027 (3.5 Years)