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

Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…

For $N$ interacting particles in a one dimensional random potential, we study the structure of the corresponding network in Hilbert space. The states without interaction play the role of the ``sites''. The hopping terms are induced by the…

For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus, when a molecular system undergoes a nonadiabatic transition,…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

This work seeks to make explicit the operational connection between the preparation of two-level quantum systems with their corresponding description (as states) in a Hilbert space. This may sound outdated, but we show there is more to this…

In this work, we provide a complete description of the scattering matrix elements and electron energy spectrum in one dimensional PT-symmetric hybrid finite systems, using the characteristic determinant approach. We present an analytical…

Transport studies of a bent quantum Hall junction at integer filling factors show strongly insulating states at higher fields. In this paper we analyze the strongly insulating behavior as a function of temperature T and dc bias V, in order…

Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…

We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at…

A transport methodology to study the electron transport between quantum dots arrays based in Transfer Hamiltonian approach is presented. The interactions between the quantum dots and between the quantum dots and the electrodes are…

Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Optical tweezers can manipulate tiny particles. However, the distortion caused by the scattering medium restricts the applications of optical tweezers. Wavefront shaping techniques including the transmission matrix (TM) method are powerful…

The system with externally polarized dipole molecules at half-filling moving along a one-dimensional zig-zag chain is studied theoretically, including the ground-state phase diagram. The dipoles are oriented in-plane. Together with the…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

We consider 1D lattices described by Hubbard or Bose-Hubbard models, in the presence of periodic high-frequency perturbations, such as uniform ac force or modulation of hopping coefficients. Effective Hamiltonians for interacting particles…

What is the simplest Hamiltonian which can implement quantum computation without requiring any control operations during the computation process? In a previous paper we have constructed a 10-local finite-range interaction among qubits on a…

The interplay between inter- and intra-chain charge transport in bulk polythiophene in the hopping regime has been clarified by studying the conductivity as a function of frequency (up to 3 THz), temperature and doping level. We present a…

The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…

We present a study of the temperature (T) dependence of the dc electrical conductivity of polyaniline pellets doped over a wide range. A crossover between low-T variable-range hopping and high-T nearest-neighbor hopping has been found below…