Related papers: Mapping the metal-insulator phase diagram by algeb…
The recently proposed center-focused post-processing procedure [Phys. Rev. Research 2, 033476 (2020)] of cellular dynamical mean-field theory suggests that central sites of large impurity clusters are closer to the exact solution of the…
Although several impurity solvers in the dynamical mean field theory (DMFT) have been proposed, especially in multi-band systems, there are practical difficulties arising from a trade-off between numerical costs and reliability. In this…
We study the Mott transition in a frustrated Hubbard model with next-nearest neighbor hopping at half-filling. The interplay between interaction, dimensionality and geometric frustration closes the one-dimensional Mott gap and gives rise to…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…
We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the…
Metal-insulator transitions are studied within a three-component Falicov-Kimball model which mimics a mixture of one-component and two-component fermionic particles with local repulsive interactions in optical lattices. Within the model the…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We propose a distinct numerical approach to effectively solve the problem of partial diagonalization of the super-large-scale quantum electronic Hamiltonian matrices. The key ingredients of our scheme are the new method for arranging the…
We study the low energy behavior of the one dimensional Hubbard model across the Mott metal-insulator phase transition in an external magnetic field. In particular we calculate elements of the dressed charge matrix at the critical point of…
We numerically emulate noisy intermediate-scale quantum (NISQ) devices and determine the minimal hardware requirements for two-site hybrid quantum-classical dynamical mean-field theory (DMFT). We develop a circuit recompilation algorithm…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
We investigated the behavior of non-Hermitian bosonic gases with Hubbard interactions in the one-dimensional zigzag optical lattices through the calculation of dynamic response functions. Our findings showed the existence of a non-Hermitian…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local…
Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
We study the dielectric response of correlated systems which undergo a Mott transition as a function of band filling within the dynamical mean field framework. We compute the dielectric figure of merit (DFOM), which is a measure of…
We present a large-scale combinatorial-diagrammatic computation of high-order contributions to the strong-coupling Kato-Takahashi perturbation series for the Hubbard model in high dimensions. The ground-state energy of the Mott-insulating…
We present a study of the attractive Hubbard model based on the dynamical mean field theory (DMFT) combined with the numerical renormalization group (NRG). For this study the NRG method is extended to deal with self-consistent solutions of…