2020/04/20 by Zhuo Ye, Feng Zhang, Yong-Xin Yao +5
Mathematics · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Algorithm #Benchmark (surveying) #Conjugate gradient method #Ground state #Hubbard model #Mathematical optimization #Mathematics #Minification #Physics #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #Quantum mechanics #Statistical physics #Wave function #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.101.205122
published as Physical Review B 101, 205122 (2020)
arxiv created 2020/04/20 · openalex created_date 2020/05/01 · openalex publication_date 2020/05/15 · arxiv updated 2020/05/18 · openalex updated_date 2026/08/05
We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.