Related papers: A DFT-based Tight-Binding Approach to the Self-con…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed…
The paper describes the coupling of the MercuryDPM discrete element method (DEM) code and the implementation of the kernel-independent fast multipole method (KIFMM). The combined simulation framework allows addressing the large class of…
We study the dynamics of strongly coupled nanophotonic systems with time-variable parameters. The approximate analytic solutions are obtained for a broad class of open quantum systems including a two-level fermion emitter strongly coupled…
We focus on studying the opacity of iron, chromium, and nickel plasmas at conditions relevant to experiments carried out at Sandia National Laboratories [J. E. Bailey et al., Nature 517, 56 (2015)]. We calculate the photo-absorption…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
In this letter we present an experimental realization of the quantum mechanics textbook example of two interacting electronic quantum states that hybridize forming a molecular state. In our particular realization, the quantum states…
We study a means of creating multiparticle entanglement of neutral atoms using pairwise controlled dipole-dipole interactions in a three dimensional optical lattice. For tightly trapped atoms the dipolar interaction energy can be much…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…
We investigate theoretically the effects of interaction between an optical dipole (semiconductor quantum dot or molecule) and metal nanoparticles. The calculated absorption spectra of hybrid structures demonstrate strong effects of…
We study the interaction between a topological insulator nanoparticle and a quantum dot subject to an applied electric field. The electromagnetic response of the topological insulator is derived from axion electrodynamics in the quasistatic…
We study the plasmonic properties of coupled noble-metal nanochains in the case of different number of coupled chains and doping by different transition-metal (TM) atoms within the time-dependent density-functional theory (TDDFT) approach.…
The combination of single photon emitters (quantum dots) and tailored metal nanoparticles with defined size and shape allows a detailed study of the interaction between light and matter. The enhanced optical near-field of the nanoparticles…
We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Optomechanical manipulation of nanoparticles enabling ultimate control over their 3D motion is nowadays one of the most highly demanded links between optics, biology, medicine, microfluidics, etc., paving the way for a plethora of emerging…
We present a quantum mechanical theory of optically induced dynamic nuclear polarization applicable to quantum dots and other interacting spin systems. The exact steady state of the optically driven coupled electron-nuclear system is…