相关论文: Automated quantum conductance calculations using m…

As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…

We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…

We report on a theoretical study of quantum charge transport in atomistic models of silicon nanowires with surface roughness-based disorder. Depending on the nanowires features (length, roughness profile) various conduction regimes are…

EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier…

We introduce a new quantum transport formalism based on a map of a real 3-dimensional lead-conductor-lead system into an effective 1-dimensional system. The resulting effective 1D theory is an in principle exact formalism to calculate the…

While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture…

A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and…

In the future, ab initio quantum simulations of heavy ion collisions may become possible with large-scale fault-tolerant quantum computers. We propose a quantum algorithm for studying these collisions by looking at a class of observables…

We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…

This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…

The Born-Fock theorem is one of the most fundamental theorems of quantum mechanics and forms the basis for reliable and efficient navigation in the Hilbert space of a quantum system with a time-dependent Hamiltonian by adiabatic evolution.…

We develop a new general algorithm for finding a regular tight-binding lattice Hamiltonian in infinite dimensions for an arbitrary given shape of the density of states (DOS). The availability of such an algorithm is essential for the…

We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…

Recent progress in building large-scale quantum devices for exploring quantum computing and simulation paradigms has relied upon effective tools for achieving and maintaining good experimental parameters, i.e. tuning up devices. In many…

From the order-N electronic-structure formulation, a Hamiltonian is derived, of which lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps the locality of the Wannier state to that of a virtual…

The Schrieffer-Wolff transformation aims to solve degenerate perturbation problems and give an effective Hamiltonian that describes the low-energy dynamics of the exact Hamiltonian in the low-energy subspace of unperturbed Hamiltonian. This…

In this work, we develop a highly efficient representation of functions and differential operators based on Fourier analysis. Using this representation, we create a variational hybrid quantum algorithm to solve static, Schr\"odinger-type,…

We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…

We explore the charge transport mechanism in organic semiconductors based on a model that accounts for the thermal intermolecular disorder at work in pure crystalline compounds, as well as extrinsic sources of disorder that are present in…

Quantum information is fragile and must be protected by a quantum error-correcting code for large-scale practical applications. Recently, highly efficient quantum codes have been discovered which require a high degree of spatial…