Related papers: Two-dimensional electronic spectroscopy from first…
We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…
Excitable tissue is fundamental to brain function, yet its study is complicated by extreme morphological complexity and the physiological processes governing its dynamics. Consequently, detailed computational modeling of this tissue…
Determining the state of a system and measuring properties of its evolution are two of the most important tasks a physicist faces. For the first purpose one can use tomography, a method that after subjecting the system to a number of…
Simulators based on neural networks offer a path to orders-of-magnitude faster electromagnetic wave simulations. Existing models, however, only address narrowly tailored classes of problems and only scale to systems of a few dozen degrees…
We consider dimensional reduction techniques for the Liouville-von Neumann equation for the evaluation of the expectation values in a mixed quantum system. In applications such as nuclear spin dynamics the main goal for simulations is being…
Numerical simulations of waves in highly heterogeneous media have important applications, but direct computations are prohibitively expensive. In this paper, we develop a new generalized multiscale finite element method with the aim of…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…
X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single…
We present a numerical scheme for determining hyperboloidal initial data sets for the conformal field equations by using pseudo-spectral methods. This problem is split into two parts. The first step is the determination of a suitable…
We present for the first time time-dependent density-matrix renormalization-group simulations (t-DMRG) at finite temperatures. It is demonstrated how a combination of finite-temperature t-DMRG and time-series prediction allows for an easy…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
We present a numerical scheme for simulating the 2D quantum dynamics of a two-level particle gas with internal degrees of freedom such as spin, pseudo-spin, or a two-band electronic structure. We adopt the Wigner formulation of quantum…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Numerical simulation of atmospheric turbulence is one of the biggest bottlenecks in developing computational techniques for solving the inverse problem in long-range imaging. The classical split-step method is based upon numerical wave…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
We introduce a novel spectral element method based on the ultraspherical spectral method and the hierarchical Poincar\'{e}-Steklov scheme for solving second-order linear partial differential equations on polygonal domains with unstructured…