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

The rovibrational electric dipole transitions in the ground electronic state of the HD molecule are studied. A simple, yet rigorous formula is derived for the transition rates in terms of the electric dipole moment function $D(R)$, which is…

Multiorbital interactions have the capacity to produce an interesting kind of doublon-holon bound state that consists of a single-hole state in one band and a doubly-occupied state in another band. Interband doublon-holon pair excitations…

We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…

The accurate prediction of singlet and triplet excitation energies is of significant fundamental interest and is critical for many applications. An area of intense research, most calculations of singlet and triplet energies use…

Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…

Recent time-resolved spectroscopic experiments have indicated that vibronic coupling plays a vital role in facilitating the process of singlet fission. In this work, which forms the first article of a series, we set out to unravel the…

We consider a ring-shaped triple-well potential with few polar bosons with in-plane dipole orientation. By diagonalizing the extended Bose-Hubbard Hamiltonian, we investigate the ground state properties of the system as we rotate the dipole…

We use recently developed strong-coupling expansion methods to study the two-particle spectra for the frustrated alternating Heisenberg model, consisting of an alternating nearest neighbor antiferromagnetic exchange and a uniform second…

We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using Ultrafast Transient Polarization Spectroscopy (UTPS), extending the well-known technique of Optical-Kerr Effect (OKE) spectroscopy…

We optically probe the spectrum of ground and excited state transitions of an individual, electrically tunable self-assembled quantum dot molecule. Photocurrent absorption measurements show that the spatially direct neutral exciton…

Singlet fission, the molecular process through which photons are effectively converted into pairs of lower energy triplet excitons, holds promise as a means of boosting photovoltaic device efficiencies. In the preceding article of this…

Flexible long period moir\' e superlattices form in two-dimensional van der Waals crystals containing layers that differ slightly in lattice constant or orientation. In this Letter we show theoretically that isolated flat moir\' e bands…

We treat a system (a molecule or a solid) in which electrons are coupled linearly to any number and type of harmonic oscillators and which is further subject to external forces of arbitrary symmetry. With the treatment restricted to the…

An artifcial two-atomic molecule, also called a double quantum dot (DQD), is an ideal system for exploring few electron physics. Spin-entanglement between just two electrons can be explored in such systems where singlet and triplet states…

Single molecules in solids have been considered as an attractive class of solid-state single quantum systems because they can be chemically synthesized at low cost to have stable narrow transitions at desired wavelengths. Here we report and…

We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…

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…

We study the strong coupling regime of the $t-t'$ Hubbard model,filled up to the level of the van Hove singularities, by means of an exact diagonalization approach. We characterize the different phases of the model by the different sectors…

We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration interaction…

Four diabatic states are used to construct a simple model for double proton transfer in hydrogen bonded complexes. Key parameters in the model are the proton donor-acceptor separation R and the ratio, D_1/D_2, between the proton affinity of…