Differences

This shows you the differences between two versions of the page.

--- exercises:2015_ethz_mmm:ls_scf [2015/02/06 17:49] – external edit 127.0.0.1
+++ exercises:2015_ethz_mmm:ls_scf [2015/03/05 13:33] – vondele
@@ Line 1: / Line 1: @@
 ====== 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 SCF [[doi>10.1021/ct200897x]] 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 [[doi>10.1103/PhysRevB.58.7260]]. It requires only a minima basis, but delivers nevertheless reasonable results due to an empirical correction term called //repulsion potential//.
 <note tip>