相关论文: A Simple Hubbard Model for the Excited States of D…

In connection with recent experiments on excitation in which Mott insulators change to conductors, we study the properties of excited states beyond the Mott gap as quasi-stationary states for a two-dimensional Hubbard (t-t'-U) model at half…

We have studied the ground state properties of Hubbard model on long six-leg square cylinders with doped hole concentration per site $5.55\% \leq \delta\leq 12.5\%$ using density-matrix renormalization group. By keeping a large number of…

We present a linear-response formulation of density cumulant theory (DCT) that provides a balanced and accurate description of many electronic states simultaneously. In the original DCT formulation, only information about a single…

The excited state energy spectrum of a two-dimensional dimer system SrCu$_2$(BO$_3$)$_2$ has been investigated by high field ESR. Various types of multiple-triplet bound states-excited singlet, triplet and quintet states are identified,…

We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized…

The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground state for a higher computational cost. In this work, we…

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…

Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…

Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…

Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also…

This study explores the electronic structure of the CH$_2$ molecule, modeled as a (6e, 23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and combustion chemistry. We focused on calculating the dissociation…

We study the entire energy spectrum of an electron droplet in the lowest Landau level. By exact diagonalization calculations, we find highly excited states in the middle of the spectrum that display unexpected density distribution and pair…

Using the Bond Operator Technique (BOT), we have studied the low energy excitationspectrum of a frustrated dimerized antiferromagnetic Heisenberg chain. In particular, we have compared our analytical results with previous Exact…

We examine the ground state and excitations of the one dimensional extended Hubbard model with long range interaction. The ground state wavefunctions and low lying excitations are given explicitly in the form of a Jastrow product of two…

We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…

We study interacting dipolar atomic bosons in a triple-well potential within a ring geometry. This system is shown to be equivalent to a three-site Bose-Hubbard model. We analyze the ground state of dipolar bosons by varying the effective…

In this study we lay the groundwork for a graphene-based fundamental ruler at the nanoscale. It relies on the efficient energy-transfer mechanism between single quantum emitters and low-doped graphene monolayers. Our experiments, conducted…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…

The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…

This paper deals with the electronic structure of RbSr, a molecule possessing both a permanent magnetic and electric dipole moment in its own frame allowing its manipulation with external fields. Two complementary ab-initio approaches are…