Matter Modeling Beta
Phil Hasnip
  • UK
  • Member for 1 year, 5 months
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About

I am a research software engineer, computational physicist and author of the CASTEP software package (www.castep.org). CASTEP is a materials modelling program based on a reformulation of quantum mechanics known as density functional theory.

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25 Why do we have so many DFT codes (softwares)? Are they redundant? May 14 '20
16 What are the freely available crystal-structure visualization softwares? May 15 '20
15 How should one choose the time step in a molecular dynamics integration? May 15 '20
11 Optimization of Gaussian basis sets within the Hartree-Fock Method Nov 12 '20
11 What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets? Nov 12 '20
11 Available methods and codes for materials discovery / crystal structure prediction? Jun 29 '20
10 Is there any relation between static correlation and finite-temperature smearing? Jan 26
10 In DFT, while studying a system using different exchange-correlation functional approximations, are we expected to check convergence for each method? May 13 '20
9 How trustworthy is the Tran-Blaha modified Becke-Johnson potential and how does it perform across basis sets? Jul 5 '20
9 What are the situations/problems where Born-Oppenheimer approximation is invalid? May 13 '20
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