51 citations · 101 across the 3 of their papers we have counts for
4 papers
On the importance of multi-configurational and exchange effects in molecular aggregates
Andy Kaiser, Francesco Aquilante, Patrick Staschick +2
We present an extension of the Frenkel exciton model to incorporate exchange interactions between monomers in molecular aggregates in conjunction with {a multi-reference electronic…
Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-based approach
Wooil Yang, Iurii Timrov, Francesco Aquilante +1
Density-functional theory with on-site and inter-site Hubbard corrections (DFT++) is widely used to predict properties of transition-metal and rare-earth compounds, b…
Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
Iurii Timrov, Francesco Aquilante, Matteo Cococcioni +1
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as we…
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
Iurii Timrov, Francesco Aquilante, Luca Binci +2
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use of…