Related papers: Molecular electronics and first-principles methods
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
Building on the many existing algorithms for calculating the DC transport properties of quantum tight-binding models, we develop a systematic approach that expresses finite frequency observables in terms of the stationary Green's function…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
Unidirectional light transport in one-dimensional nanomaterials at the quantum level is a crucial goal to achieve for upcoming computational devices. We here employ a full-quantum mechanical approach based on master equation to describe…
Scaling of semiconductor devices has reached a stage where it has become absolutely imperative to consider the quantum mechanical aspects of transport in these ultra small devices. In these simulations, often one excludes a rigorous band…
We apply theoretically open-loop quantum optimal control techniques to provide methods for the verification of various quantum coherent transport mechanisms in natural and artificial light-harvesting complexes under realistic experimental…
Precision, robustness, and efficiency are crucial aspects in the design of quantum technologies. Here, we show how genuine quantum features, together with non-Gaussianity, can be the key elements to achieve the best of these three aspects…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…
This is a preliminary version of a book in progress on the theory of quantum communication. We adopt an information-theoretic perspective throughout and give a comprehensive account of fundamental results in quantum communication theory…
We review recent experimental and theoretical progress in understanding the microscopic details of clustering in light nuclei. We discuss recent experimental results on $\alpha$-conjugate systems, molecular structures in neutron-rich…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
We develop a mathematically rigorous theory for the quantum transfer processes in degenerate donor-acceptor dimers in contact with a thermal environment. We calculate explicitly the transfer rates and the acceptor population efficiency. The…
Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes…
Strong coupling of quantum emitters with confined electromagnetic modes of nanophotonic structures may be used to change optical, chemical and transport properties of materials, with significant theoretical effort invested towards a better…