A novel continuous time quantum Monte Carlo solver for dynamical mean field theory in the compact Legendre representation

Abstract

Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure codes involve solving a quantum impurity model with a Continuous-Time Quantum Monte Carlo (CT-QMC) solver. The main advantage of CT-QMC is that, unlike standard quantum Monte Carlo approaches, it is able to generate the local Green's functions of the correlated system on an arbitrarily fine imaginary time grid, and is free of any systematic errors. In this work, we extend a hybrid QMC solver proposed by Khatami et al. and Rost et al. to a multi-orbital context. This has the advantage of enabling impurity solver QMC calculations to scale linearly with inverse temperature and permit its application to d and f band materials. In addition, we present a novel Green's function processing scheme which generates accurate quasi-continuous imaginary time solutions of the impurity problem which overcome errors inherent to standard QMC approaches. This solver and processing scheme are incorporated into a full DFT+DMFT calculation using the CASTEP DFT code. Benchmark calculations for strontium vanadate properties are presented.

References in corpus (25)

• Continuous-time Monte Carlo methods for quantum impurity models
• A continuous-time solver for quantum impurity models
• The Kernel Polynomial Method
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Continuous Time Quantum Monte Carlo method for fermions
• Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
• Full orbital calculation scheme for materials with strongly correlated electrons
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Orthogonal Polynomial Representation of Imaginary-Time Green's Functions
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Microscopic conditions favoring itinerant ferromagnetism: Hund's rule coupling and orbital degeneracy
• Comparative study of correlation effects in CaVO3 and SrVO3
• Temperature and bath size in exact diagonalization dynamical mean field theory
• Merging GW with DMFT and non-local correlations beyond
• Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd
• A new numerical algorithm for the double-orbital Hubbard model -- Hund-coupled pairing symmetry in the doped case
• Spin-triplet s-wave local pairing induced by Hund's rule coupling
• Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries
• A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models
• Efficient continuous-time quantum Monte Carlo algorithm for fermionic lattice models
• Augmented hybrid exact-diagonalization solver for dynamical mean field theory
• Many-body renormalisation of forces in f-electron materials
• Cluster solver for dynamical mean-field theory with linear scaling in inverse temperature
• Quasi continuous-time impurity solver for the dynamical mean-field theory with linear scaling in the inverse temperature
• Numerical Study for the Ground State of Multi-Orbital Hubbard Models

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• Towards near-term quantum simulation of materials
• Fully Algebraic and Self-consistent Effective Dynamics in a Static Quantum Embedding
• Calculating DMFT forces in ab-initio ultrasoft pseudopotential formalism
• Data-Driven Dynamical Mean-Field Theory: an error-correction approach to solve the quantum many-body problem using machine learning
• Frequency-dependent and algebraic bath states for a Dynamical Mean-Field Theory with compact support
• Second-order dual fermion for multi-orbital systems
• Superlight pairs in face-centred-cubic extended Hubbard models with strong Coulomb repulsion