Related papers: Molecular electronics and first-principles methods
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
In this work we introduce a general scheme for measurement based quantum computation in continuous variables. Our approach does not necessarily rely on the use of ancillary cluster states to achieve its aim, but rather on the detection of a…
The first global quantum simulation of semiconductor-based quantum-cascade lasers is presented. Our three-dimensional approach allows to study in a purely microscopic way the current-voltage characteristics of state-of-the-art unipolar…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
We investigate multi-terminal quantum transport through single monocyclic aromatic annulene molecules, and their derivatives, using the nonequilibrium Green function approach in the self-consistent Hartree-Fock approximation. A new device…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
The transport of fermions through nanocircuits plays a major role in mesoscopic physics. Exploring the analogy with classical wave scattering, basic notions of nanoscale transport can be explained in a simple way, even at the level of…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
The description of electron-electron interactions in transport problems is both analytically and numerically difficult. Here we show that a much simpler description of electron transport in the presence of interactions can be achieved in…
We introduce Qlustering, a quantum-inspired algorithm for unsupervised learning that leverages network-based quantum transport to perform data clustering. In contrast to traditional distance-based methods, Qlustering treats the steady-state…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
Obtaining the total wavefunction evolution of interacting quantum systems provides access to important properties, such as entanglement, shedding light on fundamental aspects, e.g. quantum energetics and thermodynamics, and guiding towards…
The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…
Optically connecting quantum bits can effectively reduce decoherence and facilitate long-distance communication. Optically addressable spin-bearing molecules have been demonstrated to have a good potential for quantum computing. In this…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…