Berry connections from DFT calculations

Project funded by Fundação para a Ciência e a Tecnologia, I.P. (FCT) (FCT_CPCA_2020_01), grant CPCA/A1/7070/2020. Funded amount: EUR 615, as stated by the source. Runs 2021-01-01 to 2021-12-31. Keywords: Berry connections, Density Functional Theory, Quantum materials, Electronic structure calculations, Exact sciences, Exact sciences/Mathematics. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-07-19); national funding data, not CORDIS; selected because its keywords name quantum. Abstract given by the source: We are developing a software called 'berry' that allows us to extract wavefunctions and eigenvalues from a density functional theory calculation and format them in a way that is useful for applying analytic expressions that calculate many electronic properties of the materials under study. A particular case are the Berry connections, which can be obtained with this software and from which many properties can be derived. The calculation of linear optical conductivity and of second harmonic generation are already implemented, but many more will be, like photoconductivity, and higher order conductivities. This software is still in an early phase of development, and there are many things that need improvement and development. These calculations involve huge amounts of data and need a HPC to be performed. One of the main developments that will be pursued is optimization of the calculation, in all senses.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Fundação para a Ciência e a Tecnologia, I.P. (FCT). Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project "Berry connections from DFT calculations" is funded by FCT with a grant of EUR 615, running from January 1 to December 31, 2021. It aims to develop software for extracting wavefunctions and eigenvalues from density functional theory calculations. Suggested technology pillar: enabling. Generated by AI from the public source text; it may contain errors and the original source is authoritative.