Solution of Poisson's equation for finite systems using plane wave methods
Alberto Castro, Angel Rubio, M. J. Stott
Abstract
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional theory code. Two basic methodologies are followed: calculation of correction terms, and imposition of a cut-off to the Coulomb potential. We conclude that these methods can be safely applied to finite or aperiodic systems with a reasonable control of speed and accuracy.
Create a lesson
Related papers
Discovering like a scientist: Literature-informed dimensionless learning for physical closure of data-driven equations
Hao Xu, Tianhao Wu, Dongxiao Zhang
Identifying the Shear Piezoelectric Coefficient using Physics-Informed Neural Networks under Exact Boundary and Initial Constraints
Suhas Suresh Bharadwaj
Fracture-Bench: A Controlled Benchmark Suite for Machine Learning Surrogates in Phase-Field Fracture Mechanics
Meenu Krishnan U., Maryam Hakimzadeh, Indrashish Saha et al.
Noise-resilient collective order through temporal memory in self-propelled particles
Mihir Durve, Sauro Succi, Antonio Celani
Site-orbit masked twin-branch Transformer for symmetry-constrained crystal generation
Junchi Liu, Haoran Si, Luo Yan et al.
Maximal correlation and optimal transformations of probability distributions in tensor-train format: a variational algorithm
Kayo Kinjo, Jun Ohkubo