Related papers: A DFT-based Tight-Binding Approach to the Self-con…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
Hybrid molecular-plasmonic nanostructures have demonstrated their potential for surface enhanced spectroscopies, sensing or quantum control at the nanoscale. In this work, we investigate the strong coupling regime and explicitly describe…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Using the Tight Binding (TB) parameters extracted from Density Functional Theory (DFT) and Recursive Green's Function method, it is shown that skewed-zigzag black phosphorous (phosphorene) nanoribbons obtain large and tuneable bandgap in…
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We investigate the control of interacting matter through strong coupling to a single electromagnetic mode, such as the photon mode in a Fabry-Perot or split-ring cavity. For this purpose, we analyze the exact effective theory for the…
We study the deterministic entanglement of a pair of neutral atoms trapped in an optical lattice by coupling to excited-state molecular hyperfine potentials. Information can be encoded in the ground-state hyperfine levels and processed by…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
We develop a formalism to describe the scattering of dark matter (DM) particles by electrons bound in crystals for a general form of the underlying DM-electron interaction. Such a description is relevant for direct-detection experiments of…
A many mode Floquet theory (MMFT) formalism is applied to study the interaction of a polychromatic rf-field with cold atoms trapped in a quadrupole magnetic trap. In this work, the validity of MMFT approach is first established by comparing…
Nanotechnology has revolutionized the fabrication of hybrid species with tailored functionalities. A milestone in this field is the DNA conjugation of nanoparticles, introduced almost 30 years ago, which typically exploits the affinity…
We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
We consider the thermodynamic consistency of the charge response function in the (extended) Hubbard model. In DMFT, thermodynamic consistency is preserved. We prove that the static, homogeneous DMFT susceptibility is consistent as long as…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Optical binding allows creation of mechanically stable nanoparticle configurations owing to formation of self-consistent optical trapping potentials. While the classical diffraction limit prevents achieving deeply subwavelength…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…