Questions tagged [ewald-summation]
Questions concerning Ewald summation, used for calculating long-range interactions in computational chemistry.
3 questions
1 vote
0 answers
42 views
Using descriptors to compare oxide-phase bulk phase (crystal)
I have the xyz coordinates for multiple oxidized Pt nanoparticles (~ 2.5 nm diameter) at different oxygen content. I would like to find the closest oxide phase match (PtO, PtO2, Pt3O6...). I think a ...
- 1,507
2 votes
0 answers
51 views
Error in 2D Ewald sum for a multipolar expansion
I am attempting to calculate the potential of a particle at the center of an infinite two-dimensional lattice as per the following reference: Reference: Lambin, PH & Senet, P. Ewald Summation of ...
- 21
22 votes
1 answer
338 views
Benchmarking data for Ewald summation algorithms
Are there good benchmarks available for testing homemade Ewald summation code? Optimally it would be very nice if there was several types of systems. NIST has a very nice benchmark for energies of ...
- 4,486