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We investigate the physics of a magnetic impurity with spin 1/2 in a correlated metallic host. Describing the band by a Hubbard Hamiltonian, the problem is analyzed using dynamical mean-field-theory in combination with Wilson's…
In this work we introduce a modified real-time continuous-time hybridization-expansion quantum Monte Carlo solver for a time-dependent single-orbital Anderson impurity model: CT-1/2-HYB-QMC. In the proposed method the diagrammatic expansion…
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B,…
A method to calculate the one-body Green's function for ground states of correlated electron materials is formulated by extending the variational Monte Carlo method. We benchmark against the exact diagonalization (ED) for the one- and…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
A new perturbational approach to spectral and thermal properties of strongly correlated electron systems is presented: The Anderson model is reexamined for $U\to\infty$\,, and it is shown that an expansion of Green's functions with respect…
The charged and magnetic states of isolated impurities dissolved in amorphous metallic alloy are investigated. The Hamiltonian of the system under study is the generalization of Anderson impurity model. Namely, the processes of elastic and…
The famous, yet unsolved, Fermi-Hubbard model for strongly-correlated electronic systems is a prominent target for quantum computers. However, accurately representing the Fermi-Hubbard ground state for large instances may be beyond the…
The Anderson model for a magnetic impurity in a one-dimensional quasicrystal is studied using the numerical renormalization group (NRG). The main focus is elucidating the physics at the critical point of the Aubry-Andre (AA) Hamiltonian,…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
A central challenge in quantum computing is to identify more computational problems for which utilization of quantum resources can offer significant speedup. Here, we propose a hybrid quantum-classical scheme to tackle the quantum optimal…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
In this paper, we present an efficient and stable method to determine the one-particle Green's function in the hybridization-expansion continuous-time (CT-HYB) quantum Monte Carlo method, within the framework of the dynamical mean-field…
We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as…
We introduce a representation of electron operators as a product of a spin-carry ing fermion and of a phase variable dual to the total charge (slave quantum rotor). Based on this representation, a new method is proposed for solving…
The Hubbard model is a standard theoretical tool for studying materials with strong electron-electron interactions, such as the cuprate superconductors. Unfortunately, interaction-driven phenomena such as the transition into the strongly…
Theoretical ideas and experimental results concerning high temperature superconductors are reviewed. Special emphasis is given to calculations carried out with the help of computers applied to models of strongly correlated electrons…
We experimentally study the two-dimensional Fermi-Hubbard model using a Rydberg-based quantum processing unit in the analog mode. Our approach avoids encoding directly the original fermions into qubits and instead relies on reformulating…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum…