3 papers
cond-mat.mtrl-sci2026
Nudged Elastic Band Method in the CRYSTAL code. Theory and Applications
Andreha Gelli, Silvia Casassa, Albert Rimola +1
The nudged elastic band (NEB) method is a widely used algorithm for determining minimum energy paths and transition states in chemical reactions and phase transitions. In this work…
cond-mat.mtrl-sci2026
Model density approach to Ewald summations
Chiara Ribaldone, Jacques Kontak Desmarais
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type te…
cond-mat.other2025
Spherical to Cartesian Coordinates Transformation for Solid Harmonics Revisited
Chiara Ribaldone, Jacques Kontak Desmarais
Spherical Harmonic Gaussian type orbitals and Slater functions can be expressed using spherical coordinates or a linear combinations of the appropriate Cartesian functions. General…