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

The recently observed transient absorption of the lowest excited state of the special pair P* at 2710 cm-1 is assigned as a singlet which arises from the coupling of the two lowest triplets from the two dimer halves. INDO calculations are…

We study the ground-state properties of the double-chain Hubbard model coupled with ferromagnetic exchange interaction by using the weak-coupling theory, density-matrix renormalization group technique, and Lanczos exact-diagonalization…

The ground state of the Hubbard model is studied within the constrained Hilbert space where no order parameter exists. The self-energy of electrons is decomposed into the single-site and multisite self-energies. The calculation of the…

In this work we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmetry operation leading to equivalent minima on the potential…

We investigate the optical properties of one-dimensional (1D) dimerized Mott insulators using the 1D dimerized extended Hubbard model. Numerical calculations and a perturbative analysis from the decoupled-dimer limit clarify that there are…

We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…

The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…

We study the effects due to limited entanglement in the one-dimensional Hubbard model by representing the ground states in the form of the matrix product states. Finite-entanglement scaling behavior over a wide range is observed at…

Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this study, we demonstrate that an interplay of competing…

We construct superposition states of energy eigenstates of the hydrogen molecule using classically emulated digital quantum simulation. We generate the ground state and excited states of the system via the twirling operation method, and…

In this work, we preform a systematic investigation about hidden heavy and doubly heavy molecular states from the $D^{(*)}\bar{D}^{(*)}/B^{(*)}\bar{B}^{(*)}$ and $D^{(*)}D^{(*)}/\bar{B}^{(*)}\bar{B}^{(*)}$ interactions in the quasipotential…

We discuss an efficient approach to excited electronic states within ab-initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and non-metallic…

Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions…

We explore the phase diagram of the extended attractive SU($3$) Hubbard chain with two-body hopping and nearest-neighbor attraction at half-filling. In the large on-site attraction limit, we identify three different phases: phase separation…

We consider the repulsive Hubbard model on three highly frustrated one-dimensional lattices -- sawtooth chain and two kagom\'{e} chains -- with completely dispersionless (flat) lowest single-electron bands. We construct the complete…

Ionization, excitation, and de-excitation to the ground state is studied theoretically for the first excited singlet state B $^1\Sigma_u^+$ of H$_2$ exposed to intense laser fields with photon energies in between about 3 eV and 13 eV. A…

We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…

Determining the ground state of multi-orbital Hubbard models is critical for understanding strongly correlated electron materials, yet existing methods struggle to simultaneously reach zero temperature and infinite system size. The…

We study novel electronic properties of the Hubbard model on a triangular lattice using the cellular dynamical mean-field theory. The interplay of strong geometric frustration and electron correlations causes a Mott transition at the…

We report on recent studies of the spin-half Heisenberg and the Hubbard model on the sawtooth chain. For both models we construct a class of exact eigenstates which are localized due to the frustrating geometry of the lattice for a certain…