Related papers: A DFT-based Tight-Binding Approach to the Self-con…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
Describing analytically the transport properties of electrolytes, such as their conductivity or the self-diffusion of the ions, has been a central challenge of chemical physics for almost a century. In recent years, this question has…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
We show that the scattering rate for any dark matter (DM) interaction with electrons in any target is proportional to several measurable material properties, encapsulated by a single master formula. This generalizes the dielectric function…
In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems.…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
We investigate theoretically the entanglement of two quantum dots (QDs) coupled to metallic nanowaveguide in the presence of the flip-flop interaction with the analytical solutions of eigenvalue equations of the coupled system. High…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
Cold dark matter (DM) scenario may be cured of several problems by involving self-interaction of dark matter. Viability of the models of long-range interacting DM crucially depends on the effectiveness of recombination of the DM particles,…
To facilitate the transition of quantum effects from the controlled laboratory environment to practical real-world applications, there is a pressing need for scalable platforms. One promising strategy involves integrating thermal vapors…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Plasmonic structures interacting with light provide electromagnetic resonances which result in a high degree of local field confinement enabling the enhancement of light-matter interaction. Plasmonic structures typically consist of metals…
The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…
Dynamic nuclear polarization (DNP) of molecules in a solution at room temperature has potential to revolutionize nuclear magnetic resonance spectroscopy and imaging. The prevalent methods for achieving DNP in solutions are typically most…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…