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Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities
Tianyu Zhu, Linqing Peng, Huanchen Zhai +3
The Kondo effect is a prototypical quantum phenomenon arising from the interaction between localized electrons in a magnetic impurity and itinerant electrons in a metallic host. Al…
Numerical continuum tensor networks in two dimensions
Reza Haghshenas, Zhi-Hao Cui, Garnet Kin-Lic Chan
We describe the use of tensor networks to numerically determine wave functions of interacting two-dimensional fermionic models in the continuum limit. We use two different tensor n…
Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory
Zhi-Hao Cui, Chong Sun, Ushnish Ray +3
We determine the ground-state phase diagram of the three-band Hubbard model across a range of model parameters using density matrix embedding theory. We study the atomic-scale natu…
Finite temperature density matrix embedding theory
Chong Sun, Ushnish Ray, Zhi-Hao Cui +3
We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean…
Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases
Mario Motta, Claudio Genovese, Fengjie Ma +14
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of ma…
Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and…
Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined f…