4 papers
Carbon superatom thin films
A. Canning, G. Galli, J. Kim
Assembling clusters on surfaces has emerged as a novel way to grow thin films with targeted properties. In particular, it has been proposed from experimental findings that fulleren…
Total energy global optimizations using non orthogonal localized orbitals
Jeongnim Kim, Francesco Mauri, Giulia Galli
An energy functional for orbital based calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in…
Large scale quantum simulations: C_60 impacts on a semiconducting surface
Giulia Galli, Francesco Mauri
We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140…
Electronic structure calculations and molecular dynamics simulations with linear system-size scaling
Francesco Mauri, Giulia Galli
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm w…