Tags: ab initio

Description

A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.

Questions & Answers (1-1 of 1)

  1. how to compute the potential relief of DWNT

    Q&A|Closed | Responses: 0

    which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation.

    https://nanohub.org/answers/question/671