3 papers
physics.chem-ph2004
Strongly localised molecular orbitals for -quartz
Oleh Danyliv, Lev Kantorovich
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/04011…
physics.comp-ph2004
Comparison of localization procedures for applications in crystal embedding
Oleh Danyliv, Lev Kantorovich
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables con…
physics.comp-ph2004
Calculation of electron density of periodic systems using non-orthogonal localised orbitals
Lev Kantorovich, Oleh Danyliv
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on…