相关论文: A two-state model of twisted intramolecular charge…
We propose and analyze a two-state valence-bond model of non-equilibrium solvation effects on the excited-state twisting reaction of monomethine cyanines. Suppression of this reaction is thought responsible for environment-dependent…
We investigate a minimal valence-bond-based model Hamiltonian for photoisomerization of monomethine dyes. These include a broad class of large conjugated organic molecules including diarylmethane and cyanine dyes, and the chromophores of…
We propose a minimal model Hamiltonian for the electronic structure of a monomethine dye, in order to describe the photoisomerization of such dyes. The model describes interactions between three diabatic electronic states, each of which can…
Dual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge transfer (ICT) minimum on the excited state potential…
We derive structure-property relationships for methine ("Brooker") dyes relating the color of the dye and its symmetric parents to its bond alternation in the ground state and also to the dipole properties associated with its low-lying…
We studied the real space structure of states in twisted bilayer graphene at the `magic angle' $\theta = 1.08^\circ$. The flat bands close to charge neutrality are composed of a mix of `ring' and `center' orbitals around the AA stacking…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
We derive the local density of states from itinerant and boundary states around transport barriers and edges in graphene and show that the itinerant states lead to mesoscale undulations that could be used to probe their scattering…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
In this work we analyze the shift current conductivity in helical twisted trilayer graphene. Without loss of generality, we show that the density of states and the twist angle set an upper bound for this response, which is inversely…
Magic-angle twisted bilayer graphene is a tunable material with remarkably flat energy bands near the Fermi level, leading to fascinating transport properties and correlated states at low temperatures. However, grown pristine samples of…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
We present a theoretical investigation of resonant charge transfer in low-energy Li$^+$ ions backscattered from a MoS$_2$ surface, focusing on the influence of excited projectile states. Using a time-dependent Anderson model in the…
We study the the transport properties of multiterminal ballistic graphene samples, concentrating on the conductance matrix, fluctuations and cross-correlations. Far away from Dirac point, the current is carried mostly by propagating modes…
We study a fermionic two-band model with the interband transition resonantly coupled to a cavity. This model was recently proposed to explain cavity-enhanced charge transport, but a thorough characterization of the closed system, in…
We study the heat-induced magnetization dynamics in a toy model of a ferrimagnetic alloy, which includes localized spins antiferromagnetically coupled to an itinerant carrier system with a Stoner gap. We determine the one-particle…
We study the information transferring ability of a spin-1/2 XXZ Hamiltonian for two different modes of state transfer, namely, the well studied attaching scenario and the recently proposed measurement induced transport. The latter one has…
We develop a twist-angle transferable continuum model for twisted transition metal dichalcogenide (tTMD) homobilayers, using tMoTe2 and tWSe2 as examples. All model parameters are extracted from density functional theory (DFT) calculations…
We theoretically study an extension of the Dicke model, where the single-particle Hamiltonian has three energy levels in Lambda-configuration, i.e. the excited state is coupled to two non-degenerate ground states via two independent…
The transport properties of junctions composed of a central region tunnel-coupled to external electrodes are frequently studied within the single-impurity Anderson model with Hubbard on-site interaction. In the present work, we supplement…