Related papers: A Generic Approach to Electronic Structure Calcula…
There exist two formulations for quantum heat engine that models an energy transfer between two microscopic systems. One is semi-classical scenario, and the other is full quantum scenario. The former is formulated as a unitary evolution for…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
We review a geometric approach to classification and examination of quantum correlations in composite systems. Since quantum information tasks are usually achieved by manipulating spin and alike systems or, in general, systems with a finite…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
The numerical simulation of granular systems of even moderate size is a challenging computational problem. In most investigations, either Molecular Dynamics or Event-driven Molecular Dynamics is applied. Here we show that in certain cases,…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
The characterization of quantum critical phenomena is pivotal for the understanding and harnessing of quantum many-body physics. However, their complexity makes the inference of such fundamental processes difficult. Thus, efficient and…
The purpose of this paper is to explore the applications of quantum computing to energy systems optimization problems and discuss some of the challenges faced by quantum computers with techniques to overcome them. The basic concepts…
Simple constructions and protocols are demonstrated to allow the implementation of universal quantum computation on an arbitrarily large quantum system by controlling a fixed number of spins, vastly reducing the engineering requirements in…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We propose a quantum computer structure based on coupled asymmetric single-electron quantum dots. Adjacent dots are strongly coupled by means of electric dipole-dipole interactions enabling rapid computation rates. Further, the asymmetric…
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…
This work describes preliminary steps towards nano-scale reservoir computing using quantum dots. Our research has focused on the development of an accumulator-based sensing system that reacts to changes in the environment, as well as the…
Starting from the geometric description of quantum systems, we propose a novel approach to time-independet dissipative quantum processes according to which the energy is dissipated but the coherence of the states is preserved. Our proposal…
Quantum computing employs controllable interactions to perform sequences of logical gates and entire algorithms on quantum registers. This paradigm has been widely explored, e.g., for simulating dynamics of manybody systems by decomposing…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
Coherent carrier control in quantum nanostructures is studied within the framework of Optimal Control. We develop a general solution scheme for the optimization of an external control (e.g., lasers pulses), which allows to channel the…
Measurement-based quantum computation utilizes an initial entangled resource state and proceeds with subsequent single-qubit measurements. It is implicitly assumed that the interactions between qubits can be switched off so that the…
Many promising ideas for quantum computing demand the experimental ability to directly switch 'on' and 'off' a physical coupling between the component qubits. This is typically the key difficulty in implementation, and precludes quantum…