相关论文: A simple approach to hopping matrix elements betwe…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

Molecular nanomagnets are systems with a vast phenomenology and are very promising for a variety of technological applications, most notably spintronics and quantum information. Their low-energy spectrum and magnetic properties can be…

We study the hopping transport of a quantum particle through finite, randomly diluted percolation clusters in two dimensions. We investigate how the transmission coefficient T behaves as a function of the energy E of the particle, the…

The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…

In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…

We performed direct calculations of carrier hopping rates in strongly disordered conjugated polymers based on the atomic structure of the system, the corresponding electronic states and their coupling to all phonon modes. We found that the…

The Holstein model describes the motion of a tight-binding tracer particle interacting with a field of quantum harmonic oscillators. We consider this model with an on-site random potential. Provided the hopping amplitude for the particle is…

Frontier orbitals, i.e., the highest occupied and lowest unoccupied orbitals of a molecule, generally determine molecular properties, such as chemical bonding and reactivities. Consequently, there has been a lot of interest in measuring…

We recently put forth a new fundamental lattice Hamiltonian based on an underlying picture of electrons and deuterons as elementary Dirac particles. Within this model there appears a term in which lattice vibrations are coupled to internal…

We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…

The minimal ingredients to explain the essential physics of layered copper-oxide (cuprates= materials remains heavily debated. Effective low energy single-band models of the copper-oxygen orbitals are widely used because there exists no…

We present a simple model of the interface between a local homogeneous medium and a potentially nonlocal metamaterial/photonic crystal. This model allows us to calculate the scattering matrix elements of the interface for a plane wave of…

In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…

We investigate the effect of a next-nearest neighbor hopping integral t' in the 1D t-J model, using Lanczos diagonalization of finite chains. Surprisingly, even moderate values of t' have a quite dramatic effect on the dynamical correlation…

Quantum fluctuations in curved space-time cause the emission of particles. In order to understand how they may be detected in a laboratory experiment, we consider a moving refractive index perturbation in an optical medium, which exhibits…

It is shown that tunnelling splittings in ergodic double wells and resonant widths in ergodic metastable wells can be approximated as easily-calculated matrix elements involving the wavefunction in the neighbourhood of a certain real orbit.…

Transport and acceleration of charged particles in turbulent media is a topic of great interest in space physics and interstellar astrophysics. These processes are dominated by the scattering of particles off magnetic irregularities. The…

The paramagnetic phase diagram of the Hubbard model with nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping on the Bethe lattice is computed at half-filling and in the weakly doped regime using the self-energy functional approach…

Fluids confined to quasi-one-dimensional channels exhibit a dynamic crossover from single file diffusion to normal diffusion as the channel becomes wide enough for particles to hop past each other. In the crossover regime, where hopping…

In the Coulomb blockade regime of a ballistic quantum dot, the distribution of conductance peak spacings is well known to be incorrectly predicted by a single-particle picture; instead, matrix element fluctuations of the residual electronic…