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Density Functional Theory Comparisons with

Density Matrix Renormalization Group

Density Matrix Renormalization Group

Density Functional Theory (DFT) is a computationally quick means of determining the electronic structure; however, it may miss key aspects of the system. Making sure that this method is accurately giving the correct electronic structure is of vital importance in the development of new materials. Meanwhile, Density Matrix Renormalization Group (DMRG) is a computationally inexpensive way to calculate the properties of one dimensional materials. By examining DFT methods and DMRG in one dimension, we can make recommendations on the use of DFT in two- and three-dimensions. The scope of this project covers all aspects of DFT.

We have demonstrated that DMRG is a suitable comparison in one dimension [Phys. Rev. Lett. 109, 056402 (2012)] and can solve systems with a large numbers of atoms. We also develop benchmarks for use in testing functionals on one dimensional systems to judge their accuracy on new functionals [Phys. Chem. Chem. Phys., 14, 8581-8590 (2012)]. We were also able to show that the Kohn-Sham algorithm converges absolutely in one dimension [Phys. Rev. Lett. 111,093003 (2013) ]