Surfaxe: Systematic surface calculations

Embedding methods for large-scale surface calculations

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An example of this in surface physics would be to embed an adsorbate and a few surface atoms into an extended substrate, hence considerably reducing computational c...

Ambiguities in surface nonlinear spectroscopy calculations

Recent molecular simulations of liquid interfaces yield surface sum-frequency vibrational spectra that can be highly sensitive to the seemingly-arbitrary choice of molecular center in the calculation method. We show that the ambiguity arises because widely-used approaches, focusing exclusively on electric-dipole contributions from the surface, neglect coordinate-dependent quadrupole-order contr...

Kinetic - energy functionals studied by surface calculations

Plane-wave Pseuclopotential Density Functional Theory periodic Slab Calculations of NO Adsorption on Co(111) Surface

Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...

Towards systematic near-threshold calculations in perturbative QFT

For any near-threshold asymptotic regime and for any Feynman diagram (involving loop and/or phase space integrals), a systematic prescription for explicitly constructing all-logs, all-powers (all-twists) expansions in perfectly factorized form with explicit integrals for coefficients, is presented. The distribution-theoretic nature of the method of asymptotic operation employed allows treatment...