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Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
We study the properties of the impurity band in heavily-doped non-magnetic semiconductors using the Jacobi-Davidson algorithm and the supervised deep learning method. The disorder averaged inverse participation ratio (IPR) and thouless…
We present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports…
Site-occupation embedding theory (SOET) is a density-functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
A versatile and efficient variational approach is developed to solve in- and out-of-equilibrium problems of generic quantum spin-impurity systems. Employing the discrete symmetry hidden in spin-impurity models, we present a new canonical…
Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these…
In the field of quantum computing, combinatorial optimization problems are typically addressed using QUBO (Quadratic Unconstrained Binary Optimization) solvers. However, these solvers are often insufficient for tackling higher-order…
Multiscale Proper Orthogonal Decomposition (mPOD) decomposes fluid flows into energy-optimal modes within prescribed frequency bands by combining Proper Orthogonal Decomposition with a multiresolution analysis (MRA). In its classical…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…
Quantum systems coupled to (non-)Markovian environments attract increasing attention due to their peculiar physical properties. Exciting prospects such as unconventional non-equilibrium phases beyond the Mermin-Wagner limit, or the…
Describing a quantum impurity coupled to one or more non-interacting fermionic reservoirs is a paradigmatic problem in quantum many-body physics. While historically the focus has been on the equilibrium properties of the impurity-reservoir…
Cluster Dynamical Mean-Field Theory (CDMFT) with an Exact Diagonalization (ED) impurity solver faces exponential scaling limitations from the Hilbert space dimension. We introduce Subbath CDMFT (SB-CDMFT), an alternative to the conventional…
In the present paper, we propose an efficient numerical scheme for Gutzwiller method for multi-band Hubbard models with general onsite Coulomb interaction. Following the basic idea of Deng et al. [Phys. Rev. B 79, 075114 (2009)] and…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We propose using an equation-of-motion approach as an impurity solver for dynamical mean field theory. As an illustration of this technique, we consider a finite-$U$ Hubbard model defined on the Bethe lattice with infinite connectivity at…
The Kondo resonance is the spectral manifestation of the Kondo properties of the impurity Anderson model, and also plays a central role in the dynamical mean-field theory (DMFT) for correlated electron lattice systems. This article presents…
The dynamical susceptibility of strongly correlated electronic systems can be calculated within the framework of the dynamical mean-field theory (DMFT). The required measurement of the four-point vertex of the auxiliary impurity model is…