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

The Hubbard model describes interacting electrons on a lattice,a situation which occurs in various solid state materials and devices. The aim of the present paper is to briefly discuss this model and its applications in the study of…

Building on our recent study [https://doi.org/10.1021/acs.jpclett.3c02052, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn-Sham (KS) formalism of density-functional theory (DFT) to the (singlet)…

A proposal for the generation of singlet states of three $\Lambda$-type Rydberg atoms is presented. The singlet state is prepared through the combination of a Rydberg state and an EPR pair, and the scheme relies on the Rydberg blockade…

We use the Bethe Ansatz solution for the one dimensional Hubbard model with open boundary conditions and applied boundary fields to study the spectrum of bound states at the boundary. Depending on the strength of the boundary potentials one…

We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…

We present a controlled perturbative approach to the low temperature phase diagram of highly inhomogeneous Hubbard models in the limit of small coupling, $t'$, between clusters. We apply this to the dimerized and checkerboard models. The…

Probing extended polyene systems with energy in excess of the bright state ($1^1B_u^+$/$S_2$) band edge generates triplets via singlet fission. This process is not thought to involve the $2^1A_g^-$/$S_1$ state, suggesting that other states…

An explanation is provided for the ultrafast photo-excited electron dynamics in low-spin Ruthenium (II) organic complexes. The experimentally-observed singlet to triplet decay in the metal-to-ligand charge-transfer (MLCT) states contradicts…

In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…

A simple analytical expression for the electric dipole polarizability of the three-hadron bound system having only one stable bound state has been derived neglecting by the higher orbital components of the off-shell three-body transition…

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…

Starting from weakly bound Feshbach molecules, we demonstrate a two-photon pathway to the dipolar ground state of bi-alkali molecules that involves only singlet-to-singlet optical transitions. This pathway eliminates the search for a…

We present a dynamical simulation scheme to model the highly correlated excited state dynamics of linear polyenes. We apply it to investigate the internal conversion processes of carotenoids following their photoexcitation. We use the…

The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…

Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…

Wavefunctions restricted to electron pair states are promising models for strongly-correlated systems. Specifically, the pair Coupled Cluster Doubles (pCCD) ansatz allows us to accurately describe bond dissociation processes and…

We study the two-orbital Hubbard model in the limit of vanishing kinetic energy. The phase diagram in the $V-J$ plane, with $V$ and $J$ denoting the interorbital hybridization and exchange coupling respectively, at half filling is obtained.…

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron ground…

The ground state of the two-dimensional three-band Hubbard model in oxide superconductors is investigated by using the variational Monte Carlo method. The Gutzwiller-projected BCS and spin- density wave (SDW) functions are employed in the…

We investigate, by numerically calculating the charge stiffness, the effects of random diagonal disorder and electron-electron interaction on the nature of the ground state in the 2D Hubbard model through the finite size exact…