Related papers: A new and efficient approach to time-dependent den…

Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…

We propose a new optimized phonon approach for the numerical diagonalization of interacting electron-phonon systems combining density-matrix and Lanczos algorithms. We demonstrate the reliablity of this approach by calculating the phase…

We consider a monoenergetic beam of moving charged particles interacting with two separated oscillating electric fields. Time-periodic linear potential is assumed to model the light-particle interaction using a nonrelativistic, quantum…

We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

We study a reduced hydrodynamic formulation of paraxial vector beam propagation in which the beam intensity, optical phase, and spatially-dependent polarization are coupled through a nonlinear dispersive system. While prior analytical work…

Optical micro-manipulation techniques has evolved into powerful tools to efficiently steer the motion of microscopical particles on periodic and quasi-periodic potentials, driven by the external electromagnetic field. Here, the dynamics of…

We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear…

The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…

Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…

We calculate the time dependent electron distribution under the assumption of continuous injection of new relativistic particles, and assuming radiative cooling (by sinchrotron and inverse Compton) and particle escape. Resulting photon…

The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…

We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation…

In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…

In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…

We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…

Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials combining ab initio quantum-chemical and classical…

The ability to create dynamic, tailored optical potentials has become important across fields ranging from biology to quantum science. We demonstrate a method for the creation of arbitrary optical tweezer potentials using the broadband…

Combining density-matrix and Lanczos algorithms we propose a new optimized phonon approach for finite-cluster diagonalizations of interacting electron-phonon systems. To illustrate the efficiency and reliability of our method, we…