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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…
We here present how a self-consistent solution of the dynamical mean field theory equations can be obtained using exact diagonalization of an Anderson impurity model with accuracies comparable to those found using renormalization group or…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
We present a new continuous time solver for quantum impurity models such as those relevant to dynamical mean field theory. It is based on a stochastic sampling of a perturbation expansion in the impurity-bath hybridization parameter.…
Continuous time quantum walks provide an important framework for designing new algorithms and modelling quantum transport and state transfer problems. Often, the graph representing the structure of a problem contains certain symmetries that…
Nanoscale physics and dynamical mean field theory have both generated increased interest in complex quantum impurity problems and so have focused attention on the need for flexible quantum impurity solvers. Here we demonstrate that the…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Exact diagonalization (ED) is one of the most reliable and established numerical methods of quantum many-body theory. The main limiting factor of the method is the exponential scaling of Hilbert space dimension with system size.…
Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…
A comprehensive research framework for a comparative analysis of candidate network architectures and protocols in the clean-slate design of next-generation optical access is proposed. The proposed research framework consists of a…
This article presents a high-throughput computer program, called EasyDD, for batch processing, analyzing and visualizing of spectral data; particularly those related to the new generation of synchrotron detectors and X-ray powder…
In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and systematically learn the underlying physics of such problems…
Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to…
In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
Exact diagonalization (ED) is a cornerstone technique in quantum many-body physics, enabling precise solutions to the Schr\"odinger equation for interacting quantum systems. Despite its utility in studying ground states, excited states, and…
We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DMFT calculations of tight-binding models to be performed on…
A suitable piece of software is presented to connect Abaqus, a sophisticated finite element package, with Matlab, the most comprehensive program for mathematical analysis. This interface between these well-known codes not only benefits from…