title: Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory.
abstract: We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: Y X
authors: YX
authors: Yao
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: J
authors: J
authors: Liu
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: C
authors: C
authors: Liu
authors: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, China.|College of Physical Science and Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, Qingdao University, Qingdao, Shandong 266071, China.
authors: W C
authors: WC
authors: Lu
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: C Z
authors: CZ
authors: Wang
authors: Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: K M
authors: KM
authors: Ho