DEVBIGDFT (DFM.AD003.258)

Thematic area

Physical sciences and technologies of matter

Project area

Structure responsible for the research project

Institute of structure of matter (ISM)

Project manager

MARCO DALESSANDRO
Phone number: 0649934310
Email: marco.dalessandro@ism.cnr.it

Abstract

The subject of the collaboration is related to the conception, development and implementation of novel approaches for the treatment of electronic and optical properties of systems at the nanoscale. The research activity is performed on the basis the BigDFT code[1], an ab initio Density Functional Theory package based on Daubechies wavelets, that is able to perform accurate and efficient calculations of electronic structure. Using this tool we aim to develop an efficient and reliable computational procedure for the description of the electronic excitations in the framework of the linear response formalism. The computational setup will enable us to derive results for realistic systems in various boundary conditions, and to include the effect of complex environments.
[1] J. Chem. Phys. 129, 014109 (2008)

Goals

The first objective of the research is to develop a formalism based on the linear response theory adapted to the systematic basis set provided by the Daubechies wavelets. The second task is to use this formalism in the BigDFT code to perform simulations on large-scale supercomputers with unprecedented features of precision and reliability of the results. With these tools, INAC and ISM aim to shed light on the actual predictive power of state-of-the-art formalisms for excited states of materials and compounds in realistic conditions, in terms of sizes of the simulation domains and of their interactions with environmental degrees of freedom.

Start date of activity

31/08/2017

Keywords

DFT, Simulations, electronic/optical properties

Last update: 23/04/2024