Related papers: Local Hamiltonians for quantitative Green's functi…
In a previous work (N. H. Tong, Phys. Rev. B 92, 165126 (2015)), an equation-of-motion based series expansion formalism was used to do the second-order strong-coupling expansion for the single-particle Green function of the Anderson…
Quantum embedding methods, such as dynamical mean-field theory (DMFT), provide a powerful framework for investigating strongly correlated materials. A central computational bottleneck in DMFT is in solving the Anderson impurity model (AIM),…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is explored, in which parameters are embedded into a low-cost, low-level (LL) ab initio model and adjusted to obtain agreement…
Hyperbolic space is a natural setting for mining and visualizing data with hierarchical structure. In order to compute a hyperbolic embedding from comparison or similarity information, one has to solve a hyperbolic distance geometry…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Reconstructing a quantum system's Hamiltonian from limited yet experimentally observable information is interesting both as a practical task and from a fundamental standpoint. We pose and investigate the inverse problem of reconstructing a…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
Quantum thermodynamics and quantum entanglement represent two pivotal quantum resource theories with significant relevance in quantum information science. Despite their importance, the intricate relationship between these two theories is…
Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic…
The simulation of quantum many-body systems, relevant for quantum chemistry and condensed matter physics, is one of the most promising applications of near-term quantum computers before fault-tolerance. However, since the vast majority of…
Years ago S. Weinberg suggested the "Quasi-Particle" method (Q-P) for iteratively solving an integral equation, based on an expansion in terms of sturmian functions that are eigenfunctions of the integral kernel. An improvement of this…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
We study the computational complexity of 2-local Hamiltonian problems generated by a positive-weight symmetric interaction term, encompassing many canonical problems in statistical mechanics and optimization. We show these problems belong…
A local moment approach is developed for the single-particle excitations of a symmetric Anderson impurity model (AIM), with a soft-gap hybridization vanishing at the Fermi level with a power law r > 0. Local moments are introduced…
The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. [Comp. Mat. Sci. 111, 218 (2016)] introduced the AiiDA framework that…
The projection formalism for calculating effective Hamiltonians and resonances is generalized to the nonlocal and/or nonhermitian case, so that it is applicable to the reduction of relativistic systems (Bethe-Salpeter equations), and to…
We derive an exact mapping from the action of nonequilibrium dynamical mean-field theory (DMFT) to a single-impurity Anderson model (SIAM) with time-dependent parameters, which can be solved numerically by exact diagonalization. The…
In this paper, based on the weak form of the Hamiltonian formulation of the regularized long-wave equation and a novel approach of transforming the original Hamiltonian energy into a quadratic functional, a fully implicit and three…
This work focuses on the conservation of quantities such as Hamiltonians, mass, and momentum when solution fields of partial differential equations are approximated with nonlinear parametrizations such as deep networks. The proposed…
The coherent superposition of non-orthogonal fermionic Gaussian states has been shown to be an efficient approximation to the ground states of quantum impurity problems [Bravyi and Gosset,Comm. Math. Phys.,356 451 (2017)]. We present a…