相关论文: Charge-Transfer Matrix Elements by FMO-LCMO Approa…
The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first-principle calculations and Marcus-Hush theory. The…
A lattice model of critical dense polymers is solved exactly for arbitrary system size on the torus. More generally, an infinite family of lattice loop models is studied on the torus and related to the corresponding Fortuin-Kasteleyn random…
Fast, reliable and inexpensive DNA sequencing is an important pursuit in healthcare, especially in personalized medicine with possible deep societal impacts. Despite significant progress of various nanopore-based sequencing configurations,…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
In organic semiconductors working under ambient circumstance, there are remarkable quantum effects lack of comprehensive understanding, and an exotic composite particle named charge transfer (CT) exciton is normally regarded as the key…
Understanding charge transfer (CT) between two chemical entities and subsequent change in their charge densities is essential not only for molecular species but also for various low-dimensional materials. Because of their extremely high…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
Digital information can be encoded in the building-block sequence of macromolecules, such as RNA and single-stranded DNA. Methods of "writing" and "reading" macromolecular strands are currently available, but they are slow and expensive. In…
We present an experimental realization of the transmon qubit, an improved superconducting charge qubit derived from the Cooper pair box. We experimentally verify the predicted exponential suppression of sensitivity to 1/f charge noise [J.…
We introduce a bare-bone random matrix quantum impurity model, by hybridizing a localized spinless electronic level with a bath of random fermions in the Gaussian Orthogonal Ensemble (GOE). While stripped out of correlations effects, this…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Narrow optical resonances of atoms or molecules have immense significance in various precision measurements, such as testing fundamental physics and the generation of primary frequency standards. In these studies, accurate transition…
In charge-coupled circuit QED systems, transition amplitudes and dispersive shifts are governed by the matrix elements of the charge operator. For the fluxonium circuit, these matrix elements are not limited to nearest-neighbor energy…
We show that an asymmetric two-fermion two-site Hubbard model illustrates the essential features of long-range charge-transfer dynamics in a real-space molecule. We apply a resonant field that transfers one fermion from one site to the…
Resonance lines encode rich information about astrophysical sources and their environments, yet fully analytic treatments of multi-line radiative transfer remain almost entirely unexplored. We present exact, closed-form solutions for…
We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel is fragmented in reciprocal space, and we…
Static and dynamic properties of low density outer envelopes of neutron stars are calculated within the nonlinear magnetic Thomas-Fermi model, assuming degenerate electrons. A novel domain decomposition enables proper description of lattice…
We solve a very general two-channel fermion-boson model describing charge transport within some background medium by means of a refined pseudo-site density matrix renormalization group (DMRG) technique. Performing a careful finite-size…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…