相关论文: Construction of CASCI-type wave functions for very…

The strength of DMRG lies in its treatment of identical sites that are energetically degenerate and spatially similar. However, this becomes a drawback when applied to quantum chemistry calculations for large systems, as entangled orbitals…

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…

Spectral functions are central to link experimental probes to theoretical models in condensed matter physics. However, performing exact numerical calculations for interacting quantum matter has remained a key challenge especially beyond one…

Advanced algorithms for large-scale electronic structure calculations are mostly based on processing multi-dimensional sparse data. Examples are sparse matrix-matrix multiplications in linear-scaling Kohn-Sham calculations or the efficient…

In this study we consider the Hamiltonian approach for the construction of a map for a system with nonlinear resonant interaction, including phase trapping and phase bunching effects. We derive basic equations for a single resonant…

Systems of Y-junctions are interesting both from a fundamental viewpoint and because of their potential use in nanoscale devices. These systems can be studied numerically with the density matrix renormalization group(DMRG), but existing…

We have extended the density matrix renormalization group (DMRG) approach to two-fluid open many-fermion systems governed by complex-symmetric Hamiltonians. The applications are carried out for three- and four-nucleon (proton-neutron)…

A numerical approach to ground-state dynamical correlation functions from Density Matrix Renormalization Group (DMRG) is developed. Using sum rules, moments of a dynamic correlation function can be calculated with DMRG, and with the moments…

To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…

In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional Complete Active Space algorithms. Here, we implement orbital…

A configuration-interaction model is presented for the barrier region of induced fission. The configuration space is composed of seniority-zero configurations constructed from self-consistent mean-field wave functions. The Hamiltonian…

We have developed an efficient method for performing density matrix renormalization group (DMRG) simulations of the SU(N) Fermi-Hubbard chain with open boundary conditions, fully leveraging the SU(N) symmetry of the problem. This method…

In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…

The Graspg program package is an extension of Grasp2018 [Comput. Phys. Commun. 237 (2019) 184-187] based on configuration state function generators (CSFGs). The generators keep spin-angular integrations at a minimum and reduce substantially…

A formulation of the Ginzburg-Landau-Wilson version of the partition function of a system with a continuously varying order parameter as a transfer matrix calculation allows for the application of methods based on the Density Matrix…

Density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. In this work, we develop a perturbation theory of DMRG (PT-DMRG) to largely increase its accuracy in an extremely…

Channel state information (CSI) at transmitter is crucial for massive MIMO downlink systems to achieve high spectrum and energy efficiency. Existing works have provided deep learning architectures for CSI feedback and recovery at the…

Obtaining accurate representations of the eigenstates of an array of coupled superconducting qubits is a crucial step in the design of circuit quantum electrodynamics (QED)-based quantum processors. However, exact diagonalization of the…

We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…

We have applied the momentum space version of the Density Matrix Renormalization Group method ($k$-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible…