97 citations · 1.1k across the 39 of their papers we have counts for
40 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets
E. Fabiano, F. Della Sala
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional e…
Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost
Kimberly J. Daas, Derk P. Kooi, Nina C. Peters +4
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we pr…
Gaussian expansion of Yukawa non-local kinetic energy functionals: application to metal clusters
F. Sarcinella, S. Śmiga, F. Della Sala +1
The development of kinetic energy (KE) functionals is one of the current challenges in density functional theory (DFT). The Yukawa non-local KE functionals [Phys. Rev. B 103, 15512…
Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
S. Śmiga, F. Della Sala, P. Gori-Giorgi +1
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If t…
Noncovalent interactions from models for the Møller-Plesset adiabatic connection
Timothy J. Daas, Eduardo Fabiano, Fabio Della Sala +2
Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate m…