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HP - A code for the calculation of Hubbard parameters using density-functiona...
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and... -
Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO₂
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Importance of intersite Hubbard interactions in β-MnO2: A first-principles DF...
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected... -
Electronic structure and magnetism of pristine and Fe-doped α-MnO₂ from densi...
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Pulay forces in density-functional theory with extended Hubbard functionals: ...
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... -
Four- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameter...
A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries is...
