Related papers: Development of Density-Functional Theory for Plasm…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
Superconductivity in intercalated graphite CaC6 and H under extreme pressure, in the framework of superconducting density functional theory, is discussed. A detailed analysis on how the electron-phonon and electron-electron interactions…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…
Recent experiments on electron- or hole-doped SrTiO$_{3}$ have revealed a hitherto unknown form of superconductivity, where the Fermi energy of the paired electrons is much lower than the energies of the bosonic excitations thought to be…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
We develop a theory of electron tunneling accompanied by carrier-carrier scattering in graphene - insulator - graphene heterostructures. Due to the dynamic screening of Coulomb interaction, the scattering-aided tunneling is resonantly…
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
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…
Plasmonic excitations behave fundamentally different in layered materials in comparison to bulk systems. They form gapless modes, which in turn couple at low energies to the electrons. Thereby they can strongly influence superconducting…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Superconductivity in low carrier density metals challenges the conventional electron-phonon theory due to the absence of retardation required to overcome Coulomb repulsion. In quantum critical polar metals, the Coulomb repulsion is heavily…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…