Project leader: Ville Härkönen    Personnel

Project’s website

Background

The theoretical description of solids is largely based on the Born–Oppenheimer (BO) approximation, which allows electronic and nuclear dynamics to be treated separately. Although this approximation has been remarkably successful, quantum-mechanical nuclear dynamics and effects beyond the BO approximation can play an important role in determining the properties of materials, particularly those composed of light elements. Understanding these effects is of considerable interest in several areas of condensed matter physics.

The central objective of this project is to advance the theoretical and computational description of solids beyond conventional BO-based approaches. Building on our developments in many-body Green’s function theory and quantum field theory, we aim to establish methods for investigating the influence of quantum-mechanical nuclear dynamics on electronic and structural properties, as well as superconductivity.

The research combines fundamental theoretical developments, computational method development, and comparisons with experimental observations. An important part of the project is the continued development of our BBoPy computational framework. Through collaborations with international theoretical and experimental research groups, we aim to improve our understanding of the quantum-mechanical properties of solids and develop new tools for their quantitative prediction.