40 citations · 332 across the 25 of their papers we have counts for
4 papers · 1 filter
First-principles calculations of magnetic states in pyrochlores using a source-corrected exchange and correlation functional
Z. Hawkhead, N. Gidopoulos, S. J. Blundell +2
We present a first-principles investigation of the spin-ice state in DyTiO using a magnetic source-free exchange and correlation functional, implemented in the Castep e…
Optimized Effective Potential Using The Hylleraas Variational Method
Tom W. Hollins, Stewart J. Clark, Keith Refson +1
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional…
Effect of quantization of vibrations on the structural properties of crystals
I. Scivetti, N. I. Gidopoulos, J. Kohanoff
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology base…
Electronic non-adiabatic states
Nikitas I. Gidopoulos, E. K. U. Gross
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctr…