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Continuous-time Monte Carlo methods for quantum impurity models
Quantum impurity models describe an atom or molecule embedded in a host material with
which it can exchange electrons. They are basic to nanoscience as representations of …
which it can exchange electrons. They are basic to nanoscience as representations of …
Colloquium: Modeling the unconventional superconducting properties of expanded fullerides
The trivalent alkali fulleride solids of generic composition A 3 C 60, where C 60 is the
fullerene molecule and A= K, Rb, and Cs, are a well-established family of molecular …
fullerene molecule and A= K, Rb, and Cs, are a well-established family of molecular …
Efficient real-frequency solver for dynamical mean-field theory
We here present how a self-consistent solution of the dynamical mean-field theory equations
can be obtained using exact diagonalization of an Anderson impurity model with accuracies …
can be obtained using exact diagonalization of an Anderson impurity model with accuracies …
Vanadium dioxide: A Peierls-Mott insulator stable against disorder
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this Letter,
we develop and carry out state-of-the-art linear scaling density-functional theory calculations …
we develop and carry out state-of-the-art linear scaling density-functional theory calculations …
Fork tensor-product states: efficient multiorbital real-time DMFT solver
We present a tensor network especially suited for multi-orbital Anderson impurity models
and as an impurity solver for multi-orbital dynamical mean-field theory (DMFT). The solver …
and as an impurity solver for multi-orbital dynamical mean-field theory (DMFT). The solver …
Nonequilibrium quantum impurity problems via matrix-product states in the temporal domain
Describing a quantum impurity coupled to one or more noninteracting fermionic reservoirs is
a paradigmatic problem in quantum many-body physics. While historically the focus has …
a paradigmatic problem in quantum many-body physics. While historically the focus has …
Double counting in LDA+ DMFT—The example of NiO
An intrinsic issue of the LDA+ DMFT approach is the so called double counting of interaction
terms. How to choose the double-counting potential in a manner that is both physically …
terms. How to choose the double-counting potential in a manner that is both physically …
Dynamical mean-field theory from a quantum chemical perspective
We investigate the dynamical mean-field theory (DMFT) from a quantum chemical
perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical …
perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical …
Efficient formulation of ab initio quantum embedding in periodic systems: Dynamical mean-field theory
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 …
quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined …
Imaginary-time matrix product state impurity solver for dynamical mean-field theory
We present a new impurity solver for dynamical mean-field theory based on imaginary-time
evolution of matrix product states. This converges the self-consistency loop on the imaginary …
evolution of matrix product states. This converges the self-consistency loop on the imaginary …