2006/02/02 by Sandeep Tyagi
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Boundary (topology) #Boundary value problem #Chemical and Physical Properties of Materials #Chemistry #Coulomb #Crystal structure #Crystallography #Electron #Graphene research and applications #Mathematical analysis #Mathematics #Muon and positron interactions and applications #Orthorhombic crystal system #Periodic boundary conditions #Physics #Quantum mechanics #Triclinic crystal system #cond-mat.soft
paper · pdf · doi:10.1080/00268970600750773
published in Molecular Physics 104(15), 2433-2438 (Taylor & Francis)
arxiv created 2006/02/02 · openalex publication_date 2006/05/18 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Lekner [Molec. Simul. 20, 356 (1998)] and Sperb's [Molec. Simul. 13, 189 (1994)] work on the evaluation of Coulomb energy and forces under periodic boundary conditions is generalized. So, now it should be possible to use a triclinic unit cell in simulations in 3D rather than just an orthorhombic cell. The expressions obtained are in a similar form as previously obtained by Lekner and Sperb for the especial case of an orthorhombic cell.