Related papers: On-the-fly exact diagonalization solver for quantu…
We present a new algorithm which allows for direct numerically exact solutions within dynamical mean-field theory (DMFT). It is based on the established Hirsch-Fye quantum Monte Carlo (HF-QMC) method. However, the DMFT impurity model is…
We explore the use of exact diagonalization methods for solving the self consistent equations of the cellular dynamical mean field theory (CDMFT) for the one dimensional regular and extended Hubbard models. We investigate the nature of the…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
We present a framework for computing the solution to Hamiltonian eigenproblems in a subspace defined by bit-strings sampled from a quantum computer. Hamiltonians are represented using an extended alphabet that includes projection and ladder…
Finding a Hadamard matrix (H-matrix) among the set of all binary matrices of corresponding order is a hard problem, which potentially can be solved by quantum computing. We propose a method to formulate the Hamiltonian of finding H-matrix…
We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including single-band finite Hubbard cluster and multi-orbital impurity Anderson model. The observables that can be computed using EDLib…
A many-body Hamiltonian can be block-diagonalized by expressing it in terms of symmetry-adapted basis states. Finding the group orbit representatives of these basis states and their corresponding symmetries is currently a…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
We show how to visualize the process of diagonalizing the Hamiltonian matrix to find the energy eigenvalues and eigenvectors of a generic one-dimensional quantum system. Starting in the familiar sine-wave basis of an embedding infinite…
Advancements in the implementation of quantum hardware have enabled the acquisition of data that are intractable for emulation with classical computers. The integration of classical machine learning (ML) algorithms with these data holds…
We present an alternative scheme to the widely used method of representing the basis of one-band Hubbard model through the relation $I=I_{\uparrow}+2^{M}I_{\downarrow}$ given by H. Q. Lin and J. E. Gubernatis [Comput. Phys. 7, 400 (1993)],…
Diagonalizing a Hamiltonian, which is essential for simulating its long-time dynamics, is a key primitive in quantum computing and has been proven to yield a quantum advantage for several specific families of Hamiltonians. Yet, despite its…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
We present a diagonalization method for generic matrix valued Hamiltonians based on a formal expansion in power of $\hbar $. Considering $\hbar $ as a running parameter, a differential equation connecting two diagonalization processes for…
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schr\"odinger equation with a low-rank double factorization (DF) approach for the…
We develop a quantum filter diagonalization method (QFD) that lies somewhere between the variational quantum eigensolver (VQE) and the phase estimation algorithm (PEA) in terms of required quantum circuit resources and conceptual…
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,…
We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…
We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We show that the proposed method is more efficient and flexible…
We extend a localized model order reduction method for the distributed finite element solution of elliptic boundary value problems in the cloud. We give a computationally efficient technique to compute the required inner product matrices…