相关论文: Low rank Green's function representations applied …

Quantifying uncertainties in hyperbolic equations is a source of several challenges. First, the solution forms shocks leading to oscillatory behaviour in the numerical approximation of the solution. Second, the number of unknowns required…

Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…

Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials,…

We introduce a neural network impurity solver for real-frequency DMFT that employs a multihead cross-attention mechanism to map hybridization functions to spectral functions, conditioned on impurity parameters. Trained on high-quality MPS…

Large-scale Dynamic Networks (LDNs) are becoming increasingly important in the Internet age, yet the dynamic nature of these networks captures the evolution of the network structure and how edge weights change over time, posing unique…

Hybrid spectral-spatial representations are introduced to rapidly calculate periodic scalar and dyadic Green's functions of the Helmholtz equation for 2D and 3D configurations with a 1D (linear) periodicity. The presented schemes work…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet…

Computational methods for thermal radiative transfer problems exhibit high computational costs and a prohibitive memory footprint when the spatial and directional domains are finely resolved. A strategy to reduce such computational costs is…

Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…

The Green function (GF) equation of motion technique for solving the effective two-band Hubbard model of high-T_c superconductivity in cuprates [N.M. Plakida et al., Phys. Rev. B, v. 51, 16599 (1995); JETP, v. 97, 331 (2003)] rests on the…

By merging algorithmic Matsubara integration with discrete pole representations we present a procedure to generate fully analytic closed form results for impurity problems at fixed perturbation order. To demonstrate the utility of this…

Low-rank plus diagonal (LRPD) decompositions provide a powerful structural model for large covariance matrices, simultaneously capturing global shared factors and localized corrections that arise in covariance estimation, factor analysis,…

An investigation is presented of the utility of semiclassical approximations for solving the quantum-impurity problems arising in the dynamical-mean-field approach to the correlated-electron models. The method is based on performing a exact…

Low rank representation (LRR) has recently attracted great interest due to its pleasing efficacy in exploring low-dimensional subspace structures embedded in data. One of its successful applications is subspace clustering which means data…

Computing numerical solutions of the thermal radiative transfer equations on a finely resolved grid can be costly due to high computational and memory requirements. A numerical reduced order method that has recently been applied to a wide…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

It is shown that a minimum realization of the dynamical mean-field theory (DMFT) can be achieved by mapping a correlated lattice model onto an impurity model in which the impurity is coupled to an uncorrelated bath that consists of a single…

Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…

A system of equations resulting from an approximation of the equation of motion of Green functions for correlated electron systems is usually solved using Matsubara technique. In this work we propose an alternative method which works…