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

The accurate and efficient computation of the electromagnetic response of objects made from artificial materials is crucial for designing photonic functionalities and interpreting experiments. Advanced fabrication techniques can nowadays…

We present a microscopic description of molecular magnets by the multi-orbital Hubbard model, which includes the correlated hopping term, i.e. the dependence of electron hopping amplitude between orbitals on the degree of their occupancy.…

How could the Fourier and other transforms be naturally discovered if one didn't know how to postulate them? In the case of the Discrete Fourier Transform (DFT), we show how it arises naturally out of analysis of circulant matrices. In…

Particles confined to a single file, in a narrow quasi-one dimensional channel, exhibit a dynamic crossover from single file diffusion to Fickian diffusion as the channel radius increases and the particles can begin to pass each other. The…

Discrete transforms such as the discrete Fourier transform (DFT) and the discrete Hartley transform (DHT) are important tools in numerical analysis. The successful application of transform techniques relies on the existence of efficient…

We derive an operator identity which relates tight-binding Hamiltonians with arbitrary hopping on the Bethe lattice to the Hamiltonian with nearest-neighbor hopping. This provides an exact expression for the density of states (DOS) of a…

Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…

Precise solutions of the Hartree-Fock equations for the ground state of the hydrogen molecule are obtained for a wide range of internuclear distances R by means of a two-dimensional fully numerical mesh computational method. The spatial…

We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…

Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…

We study the interplay of crystal field splitting and Hund coupling in a two-orbital model which captures the essential physics of systems with two electrons or holes in the e_g shell. We use single site dynamical mean field theory with a…

We study the tunneling conductance and magnetization of a correlated quantum dot coupled to external metallic leads, considering the occupancy dependent hybridization. Using a modified equation of motion approach and self-consistent…

Understanding the intermolecular interactions and utilize these interactions to effectively control the transport behavior of single molecule is the key step from single molecule device to molecular circuits1-6. Although many single…

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…

We obtain the quantum phase diagram of the ionic Hubbard model including electron-hole symmetric density-dependent hopping. The boundaries of the phases are determined by crossing of excited levels with particular discrete symmetries, which…

The large majority of topological phases in one dimensional many-body systems are known to inherit from the corresponding single-particle Hamiltonian. In this work, we go beyond this assumption and find a new example of topological order…

We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…

A Hamiltonian H(\Gamma) applicable to cuprate HTS, with a doping dependent pairing interaction \Gamma(x) = V(x) + U(x), is linked to a Cu3d-O2p state probability model(SPM). A consequence of doping induced electron hopping, the SPM mandates…

Resonant scattering of fast particles off low frequency plasma waves is a major process determining transport characteristics of energetic particles in the heliosphere and contributing to their acceleration. Usually, only Alfv\'en waves are…

Interchain hopping in systems of coupled chains of correlated electrons is investigated by exact diagonalizations and Quantum-Monte-Carlo methods. For two weakly coupled Hubbard chains at commensurate densities (e.g. n=1/3) the splitting at…