Modern, icke-lokal täthetsfunktionalteori for material

Research Project, 2019 – 2021

We propose to stimulate major progress in materials science and materials-based technologies, namely, by securing a general-purpose theory tool for concurrent descriptions of the behavior of both hard (traditional) materials and soft (organics) matter. At present there is no fully implemented tool that is free of parameters and capable of characterizing general types of materials interfaces and systems. Here we propose (A) to overcome this limitation for Swedish and international materials theory by fully implementing our highly successful, recent svdW-DF-cx formulation of modern nonlocal-correlation density functional theory (DFT), and of its hybrid extension, and (B) to launch our method breakthrough in an open source framework that also provides DFT practitioners access to rigorous benchmarking. The svdW-DF-cx formulation is presently, in effect, limited to plane-wave codes and it uses an incomplete formulation of so-called pseudopotentials. An all-electron (quantum-chemistry type) code implementation is desirable as it will rest on a fully consistent formulation of our svdW-DF-cx functional and will thus allow strong tests of the svdW-DF-cx performance also on the types of molecular problems that are typical of chemistry research. We also plan to provide fully consistent pseudopotential handling to further improve the accuracy for extended systems. Finally, we plan to set up new benchmark sets of biomolecular and molecular adsorption problems.