相关论文: Constructing Hubbard Models for the Hydrogen Chain…
Density matrix downfolding (DMD) is a technique for regressing low-energy effective Hamiltonians from quantum many-body Hamiltonians. One limiting factor in the accuracy of classical implementations of DMD is the presence of…
In this contribution, we employ a density matrix based optimization procedure to obtain customized basis functions to describe chains of rotating water molecules in interaction regimes associated with different intermolecular distances.…
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…
A method is proposed to improve the accuracy of approximate techniques for strongly correlated electrons that use reduced Hilbert spaces. As a first step, the method involves a change of basis that incorporates exactly part of the short…
An effective low-energy model describing magnetic properties of alkali-cluster-loaded sodalites is derived by {\em ab initio} downfolding. We start with constructing an extended Hubbard model for maximally localized Wannier functions. {\em…
The DMRG method is applied to integrable models of antiferromagnetic spin chains for fundamental and higher representations of SU(2), SU(3), and SU(4). From the low energy spectrum and the entanglement entropy, we compute the central charge…
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model…
We study the ground state quantum phase transition by means of entanglement in the one-dimensional asymmetric Hubbard model with open boundary condition. The local entanglement between the middle two sites and the rest of the system, and…
Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…
The density-matrix renormalization group (DMRG) is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…
The ground-state properties of the single-band triangular lattice Hubbard model with hopping anisotropy and strong interactions remain elusive so far. Here we show that twisted diamond homobilayers with band extrema at $Y$ valley can…
We apply the density-matrix renormalization group (DMRG) method to a one-dimensional Hubbard model that lacks Umklapp scattering and thus provides an ideal case to study the Mott-Hubbard transition analytically and numerically. The model…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…
The Hubbard model is a paradigmatic model of strongly correlated quantum matter, thus making it desirable to investigate with quantum simulators such as ultracold atomic gases. Here, we consider the problem of two atoms interacting in a…
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…
The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…
We derive a "Wannier-Hubbard" model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long range hopping…