388 citations · 2.3k across the 39 of their papers we have counts for
39 papers
First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori
Aristotelis P. Sgouros, Markos Arapchatzis, Nektarios N. Lathiotakis +2
In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliv…
Porous carbon nitride fullerenes: a novel family of porous cage molecules
Zacharias G. Fthenakis, Nektarios N. Lathiotakis
We propose and study theoretically a novel family of cage molecules, the porous carbon nitride fullerenes (PCNFs), which can be considered the zero-dimensional counterparts of the…
Effective local potentials for density and density-matrix functional approximations with non-negative screening density
Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos +1
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phy…
Generalised Kohn-Sham equations with accurate total energy and single-particle eigenvalue spectrum
Thomas C. Pitts, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-…
Improving the exchange and correlation potential in density functional approximations through constraints
Timothy J. Callow, Benjamin J. Pearce, Tom Pitts +3
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a…
Density-inversion method for the Kohn-Sham potential: role of the screening density
Timothy J. Callow, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of…