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An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
This paper is the documentation for a numerical code for quantum transport called KNIT. The KNIT library implements a generalization of the well known recursive Green function technique for a large class of multi-terminal mesoscopic systems…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
The electronic structure of organic-inorganic interfaces often feature resonances originating from discrete molecular orbitals coupled to continuum lead states. An example are molecular junctions, individual molecules bridging electrodes,…
Non-equilibrium Green's function theory and related methods are widely used to describe transport phenomena in many-body systems, but they often require a costly inversion of a large matrix. We show here that the shift-invert Lanczos method…
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
Motivated by recent experimental refinements of stellar reaction rates, we establish a non-perturbative Green's function formalism based on the exact solution of the Dyson equation for sub-barrier proton-nucleus resonant scattering. By…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through a quantum dot…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
With the development of quantum technology, hybrid devices that combine superconductors (S) and semiconductors (Sm) have attracted great attention due to the possibility of engineering structures that benefit from the integration of the…
We simulate the Lipkin-Meshkov-Glick (LMG) model using the Variational-Quantum-Eigensolver (VQE) algorithm on a neutral atom quantum computer. We test the ground-state energy of spin systems with up to 15 spins. Two different encoding…
Based on the Korringa-Kohn-Rostoker Green's function technique we present a computational scheme for calculating the electronic structure of layered systems with homogeneous spin-spiral magnetic state. From the self-consistent…
We propose a scheme for the construction of one-particle Green's function (GF) of an interacting electronic system via statistical sampling on a quantum computer. Although the non-unitarity of creation and annihilation operators for the…