相关论文: Automated quantum conductance calculations using m…

We show how a quantum computer may efficiently simulate a disordered Hamiltonian, by incorporating a pseudo-random number generator directly into the time evolution circuit. This technique is applied to quantum simulation of few-body…

We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation…

We study quantum phase coherence and weak localization (WL) in disordered metals with restricted back-scattering and phenomenologically formulate a large class of unconventional transport mechanisms as modified diffusion processes not…

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…

We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…

We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…

We develop a semiclassical theory for spin-dependent quantum transport in ballistic quantum dots. The theory is based on the semiclassical Landauer formula, that we generalize to include spin-orbit and Zeeman interaction. Within this…

Quantum systems can show qualitatively new forms of behavior when they are driven by fast time-periodic modulations. In the limit of large driving frequency, the long-time dynamics of such systems can often be described by a…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

We introduce a method for the selective preparation and detection of quasiparticle wave packets, based on creation operators that generate dressed, localized excitations on top of interacting vacua of (quasi-)one-dimensional quantum lattice…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…

In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for…

We propose a new calculation of the DC conductance of a 1-dimensional electron system described by the Luttinger model. Our approach is based on the ideas of Landauer and B\"{u}ttiker and on the methods of current algebra. We analyse in…

In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…

We present a systematic canonical quantization procedure for lumped-element superconducting networks by making use of a redundant configuration-space description. The algorithm is based on an original, explicit, and constructive…

We study the quantum transport through networks of diffusive wires connected to reservoirs in the Landauer-B\"uttiker formalism. The elements of the conductance matrix are computed by the diagrammatic method. We recover the combination of…

Through periodic Training we can gradually buildup a reproducible responses in a disordered system where plasticity dominates over elasticity as is known in classical amorphous materials and soft matter 1, 6. Here we show that a similar…

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…