57 citations · 174 across the 11 of their papers we have counts for
11 papers · 1 filter
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
Aditi Singh, Subrata Jana, Lucian A. Constantin +3
Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate app…
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
Lucian A. Constantin, Subrata Jana, Szymon Śmiga +1
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-inte…
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…