Related papers: Time-dependent density functional theory for quant…
Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. In this review,…
We present theoretical foundations and numerical demonstration of an efficient method for performing time-dependent many-electron simulations for electronic transport. The method employs the concept of stroboscopic wavepacket basis for the…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
Existing approaches to analogue quantum simulations of time-dependent quantum systems rely on perturbative corrections to quantum simulations of time-independent quantum systems. We overcome this restriction to perturbative treatments with…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent…
Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
By viewing the non-equilibrium transport setup as a quantum open system, we propose a reduced-density-matrix based quantum transport formalism. At the level of self-consistent Born approximation, it can precisely account for the correlation…
We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough…
We use a general diagrammatic formalism based on a local conductivity approach to compute electronic transport in continuous media with long-range disorder, in the absence of quantum interference effects. The method allows us then to…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
We study theoretically dynamics of a driven-dissipative qubit-resonator system. Specifically, a transmon qubit is coupled to a transmission-line resonator; this system is considered to be probed via a resonator, by means of either…
We apply the time-dependent current-density functional theory to the study of the relaxation of a closed many-electron system evolving from an non-equilibrium initial state. We show that the self-consistent unitary time evolution generated…
We discuss time dependent quantum systems on bounded domains. Our work may be viewed as a framework for several models, including linear iterations involved in time dependent density functional theory (TDDFT), the Hartree-Fock model, or…