Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base

Abstract

We generalized the recently introduced new impurity solver based on the diagrammatic expansion around the atomic limit and Quantum Monte Carlo summation of the diagrams. We present generalization to the cluster of impurities, which is at the heart of the cluster Dynamical Mean-Field methods, and to realistic multiplet structure of a correlated atom, which will allow a high precision study of actinide and lanthanide based compounds with the combination of the Dynamical Mean-Field theory and band structure methods. The approach is applied to both, the two dimensional Hubbard and t-J model within Cellular Dynamical Mean Field method. The efficient implementation of the new algorithm, which we describe in detail, allows us to study coherence of the system at low temperature from the underdoped to overdoped regime. We show that the point of maximal superconducting transition temperature coincides with the point of maximum scattering rate although this optimal doped point appears at different electron densities in the two models. The power of the method is further demonstrated on the example of the Kondo volume collapse transition in Cerium. The valence histogram of the DMFT solution is presented showing the importance of the multiplet splitting of the atomic states.

12 pages, 4 figures

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• Weakness of Correlation Effect Manifestation in BaNi${}_2$As${}_2$: ARPES and LDA+DMFT study
• Estimate of the Phase Transition Line in the Infinite-dimensional Hubbard Model
• Pressure-induced concomitant topological and metal-insulator quantum phase transitions in Ce${}_3$Pd${}_3$Bi${}_4$
• Dynamical mean-field theory study of a ferromagnetic CrI3 monolayer
• Multiple Quantum Phase Transitions of Plutonium compounds
• DFT+DMFT with natural atomic orbital projectors
• Cascades in transport and optical conductivity of Twisted Bilayer Graphene
• Dualism of the 4f electrons and high-temperature antiferromagnetism of the heavy-fermion compound YbCoC${}_2$
• Effect of Off-Diagonal Elements in Wannier Hamiltonian on DFT+DMFT for low-symmetry material: Study of Li${}_2$MnO${}_3$
• Transport in quantum spin Hall edges in contact to a quantum dot
• Dynamical Variational Monte Carlo as a quantum impurity solver: Application to Cluster Dynamical Mean-Field Theory
• Reduction of $\mathbb{Z}$ classification of a two-dimensional weak topological insulator - real-space DMFT study -
• Orbital Selectivity and Magnetic Ordering in Fe intercalated Dirac Semimetal Bi${}_2$Se${}_3$
• Absence of mixed valency for Pr in pristine and hole-doped PrNiO${}_2$
• Unraveling exotic 5$f$ states and paramagnetic phase of PuSn${}_3$
• c-axis pressure induced antiferromagnetic order in optimally P-doped BaFe2(As0.70P0.30)2 superconductor
• Electronic structure study of vanadium spinels by using density functional theory and dynamical mean field theory
• Kernel polynomial representation of imaginary-time Green's functions
• Causal optimization method for imaginary-time Green's functions in interacting electron systems
• CT-X: an efficient continuous-time quantum Monte Carlo impurity solver in Kondo Regime
• Oxygen-driven enhancement of electron correlation in hexagonal iron at Earth's inner core conditions
• Ambipolar doping of a charge-transfer insulator in the Emery model
• Efficient treatment of the high-frequency tail of the self-energy function and its relevance for multi-orbital models
• Coexistance of non-Fermi liquid behavior and bi-quadratic exchange coupling in La-substituted CeGe: Non-linear susceptibility and DFT + DMFT study
• Coexisting Kagome and Heavy Fermion Flat Bands in YbCr${}_6$Ge${}_6$
• An investigation of the interrelationship between pressure and correlation in LaFeAsO under pressure
• A topological Hund nodal line antiferromagnet
• Hole doping and electronic correlations in Cr-substituted BaFe${}_2$As${}_2$
• Emergent dynamical Kondo coherence and competing magnetic order in a correlated kagome flat-band metal CsCr6Sb6
• Unsupervised Learning of Effective Quantum Impurity Models
• From strong to weak correlations in breathing-mode kagome van der Waals materials: Nb${}_3$(F,Cl,Br,I)${}_8$ as a robust and versatile platform for many-body engineering
• Disentangling the role of bond lengths and orbital symmetries in controlling $T_c$ in YBa${}_2$Cu${}_3$O${}_7$
• Reexaming the ground state and magnetic properties of curium dioxide
• Crystalline anisotropy induces a second antiferromagnetic phase in the absence of SDW in the heavily hydrogen-doped LaFeAsO${}_{1-x}$H${}_x$ $(x\sim 0.5)$
• Charge gap and charge redistribution among copper and oxygen orbitals in the normal state of the Emery model
• Electronic structures and magnetism in van der Waals flat-band material Ni${}_3$GeTe${}_2$
• Evidence of electron correlation and weak bulk plasmon in SrMoO${}_3$
• Enhanced Anomalous Nernst Effect in the Ferromagnetic Kondo Lattice CeCo2As2
• Weak electronic correlations in the cobalt oxychalcogenide superconductor Na2CoSe2O
• Navigating the trends in the proximity to magnetic quantum critical point and superconductivity for Ce-based heavy-fermion compounds
• Continuous-time Quantum Monte Carlo Approach for Impurity Anderson Models with Phonon-assisted Hybridizations
• Protracted Kondo coherence with dilute carrier density in Cerium based nickel pnictides
• Reentrant $s$-wave superconductivity in the periodic Anderson model with attractive conduction band Hubbard interaction
• Inchworm tensor train hybridization expansion quantum impurity solver
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques
• Exploring the exotic f states of prototype compounds CeSb and USb
• Frequency-Dependent Superconducting States From the Two-Time Linear Response Theory: Application To Sr${}_2$RuO${}_4$
• Hidden Fermi surface in K${}_x$Fe${}_{2-y}$Se${}_2$: LDA+DMFT study
• Computing local multipoint correlators using the numerical renormalization group
• Novel correlated 5f electronic states in cubic AnSn3 (An=U, Np, Pu) intermetallics
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study
• Slope-Reversed Mott Transition in Multiorbital Systems
• Evolution of the Andreev bands in the half-filled superconducting periodic Anderson model
• Strong local moment antiferromagnetic spin fluctuations in V-doped LiFeAs
• A Symmetry-based Decomposition Approach to Eigenvalue Problems: Formulation, Discretization, and Implementation
• Dynamics of superconducting pairs in the two-dimensional Hubbard model
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory
• Localized-itinerant dichotomy and unconventional magnetism in SrRu${}_2$O${}_6$
• Investigation of magnetocaloric effect: Stoner approximation vs DMFT
• Correlated 5f electronic states and phase stability in americium under high pressure: Insights from DFT+DMFT calculations
• Automated evaluation of imaginary time strong coupling diagrams by sum-of-exponentials hybridization fitting
• Variational Diagrammatic Monte-Carlo Built on Dynamical Mean-Field Theory
• Origin of dimensional crossover in quasi-one-dimensional hollandite K${}_2$Ru${}_8$O${}_{16}$
• Symmetry-breaking-induced topology in FeSe
• Interplay of electronic correlations and chemical bonding in FeN${}_2$ under pressure
• Many-body electronic structure, self-doped double-exchange, and Hund metallicity in 1T-CrTe2 bulk and monolayer
• Magnetoresistivity in the Antiferromagnetic Hubbard Model
• Correlation-driven phonon renormalisation and the equation of state of $\gamma$-cerium
• Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective