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A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we…
Robotic affordance estimation is challenging due to visual, geometric, and semantic ambiguities in sensory input. We propose a method that disambiguates these signals using two coupled recursive estimators for sub-aspects of affordances:…
We apply weak-coupling perturbation theory to the Holstein molecular crystal model in order to compute an electron-phonon correlation function characterizing the shape and size of the polaron lattice distortion in one, two, and three…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Acoustic phonons in piezoelectric materials strongly couple to electrons through a macroscopic electric field. We show that this coupling leads to a momentum-dependent divergence of the Fan-Migdal electron linewidth. We then develop a…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
[111] ordered common atom strained layer superlattices (in particular the common anion GaSb/InSb system and the common cation InAs/InSb system) are investigated using the ab initio full potential linearized augmented plane wave (FLAPW)…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
We present a system composed of two flux qubits and a transmission-line resonator. Instead of using the rotating wave approximation (RWA), we analyse the system by the adiabatical approximation methods under two opposite extreme conditions.…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
Dynamic Time Warping (DTW) is an algorithm to align temporal sequences with possible local non-linear distortions, and has been widely applied to audio, video and graphics data alignments. DTW is essentially a point-to-point matching method…
We discuss the decay of a two-level system into an engineered reservoir of coupled harmonic oscillators in the single-excitation manifold and propose its optical simulation with an homogeneous chain of coupled waveguides where individual…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
In this paper, we study the adaptive planewave discretization for a cluster of eigenvalues of second-order elliptic partial differential equations. We first design an a posteriori error estimator and prove both the upper and lower bounds.…