title: Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.
abstract: We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: C
authors: C
authors: Liu
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: J
authors: J
authors: Liu
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: Y X
authors: YX
authors: Yao
authors: Hefei National Laboratory for Physical Sciences at Microscale, International Center for Quantum Design of Functional Materials (ICQD) and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: P
authors: P
authors: Wu
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: C Z
authors: CZ
authors: Wang
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.|Hefei National Laboratory for Physical Sciences at Microscale, International Center for Quantum Design of Functional Materials (ICQD) and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: K M
authors: KM
authors: Ho