CP2K Open Source Molecular Dynamics

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exercises:2014_ethz_mmm:ls_scf

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exercise:ls_dft [2014/04/30 14:26] – oschuettexercise:ls_dft [2014/04/30 14:26] – oschuett
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-====== Linear Scaling Self Consisted Field Methods ======+====== Linear Scaling Self Consistent Field Methods ======
  
 In this exercise we will compare linear scaling with normal SCF methods. We will run simulations on a 2D polymer system containing up to 2400 atoms. The 2D polymer system is described in more detail in this recent publication [[doi>10.1002/adma.201304705]]. To make this exercise computationally feasible, will us the efficient Density Functional based Tight Binding (DFTB) method. It requires only a minima basis, but delivers nevertheless reasonable results due to an empirical correction term called //repulsion potential//. In this exercise we will compare linear scaling with normal SCF methods. We will run simulations on a 2D polymer system containing up to 2400 atoms. The 2D polymer system is described in more detail in this recent publication [[doi>10.1002/adma.201304705]]. To make this exercise computationally feasible, will us the efficient Density Functional based Tight Binding (DFTB) method. It requires only a minima basis, but delivers nevertheless reasonable results due to an empirical correction term called //repulsion potential//.
exercises/2014_ethz_mmm/ls_scf.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1