Related papers: Density-matrix based determination of low-energy m…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
In this letter we introduce a novel approach to Hamiltonian tomography of non-interacting tight-binding photonic lattices. To begin with, we prove that the matrix element of the low-energy effective Hamiltonian between sites $i$ and $j$ may…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
Ground state properties of the Hubbard model on a two-dimensional square lattice are studied by the auxiliary-field quantum Monte Carlo method. Accurate results for energy, double occupancy, effective hopping, magnetization, and momentum…
We present a new approach to compute low lying eigenvalues and corresponding eigenvectors for strongly correlated many-body systems. The method was inspired by the so-called Automated Multilevel Sub-structuring Method (AMLS). Originally, it…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{ab initio} band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that…
We revisit the one-dimensional attractive Hubbard model by using the Bethe-ansatz based density-functional theory and density-matrix renormalization method. The ground-state properties of this model are discussed in details for different…
Understanding extreme non-locality in many-body quantum systems can help resolve questions in thermostatistics and laser physics. The existence of symmetry selection rules for Hamiltonians with non-decaying terms on infinite-size lattices…
Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head-on. Therefore, developing reduced dimensionality representations that encapsulate…
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…
Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first principles Gutzwiller conjugate gradient minimization theory. The favorable agreement with the…
We propose an experiment to obtain the phase diagram of the fermionic Hubbard model, for any dimensionality, using cold atoms in optical lattices. It is based on measuring the total energy for a sequence of trap profiles. It combines…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
In this report, we explore the use of a quantum optimization algorithm for obtaining low energy conformations of protein models. We discuss mappings between protein models and optimization variables, which are in turn mapped to a system of…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
We report on an effective Hubbard Hamiltonian approach for the study of electronic correlations in C$_{20}$ isomers, cage, bowl and ring, with quantum Monte Carlo and exact diagonalization methods. The tight-binding hopping parameter, $t$,…
Inhomogeneous s-wave superconductivity is studied in the two-dimensional, square lattice attractive Hubbard Hamiltonian using the Bogoliubov-de Gennes (BdG) mean field approximation. We find that at weak coupling, and for densities mainly…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…