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.

Highlights

  • We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems

  • We present a highly efficient method for the electronic structure and ground state total energy calculations of strongly correlated electron systems without adjustable Coulomb parameters

  • We show that the method describes well the bonding and dissociation behaviors of hydrogen and nitrogen clusters in comparison with the accurate and expensive quantum chemistry calculations

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Summary

Introduction

We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. We present a highly efficient method for the electronic structure and ground state total energy calculations of strongly correlated electron systems without adjustable Coulomb parameters.

Results
Conclusion

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