Related papers: On-the-fly ab initio semiclassical evaluation of t…
A combined method for analyzing quantum dynamical equations which uses the Bohmian mechanics and the quantum phase space representation is proposed. It is based on a presentation of the wave function in phase space in a polar form. The…
We analyze the electronic structure of group III-V semiconductors obtained within full potential linearized augmented plane wave (FP-LAPW) method and arrive at a realistic and minimal tight-binding model, parameterized to provide an…
We propose a variational splitting technique for the generalized-$\alpha$ method to solve hyperbolic partial differential equations. We use tensor-product meshes to develop the splitting method, which has a computational cost that grows…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
Validity of fluid models breaks down for non-thermal or weakly collisional plasmas which often occur e.g. in the solar wind. In these regimes one has to resort to modelling through the first-principle Vlasov-Maxwell system, but its…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
This paper presents a method for the approximation of harmonic potentials that combines downward continuation of globally available data on a sphere $\Omega_R$ of radius $R$ (e.g., a satellite's orbit) with locally available data on a…
This paper proposes an accurate algorithm to implement calibration-free wavelength modulation spectroscopy based on even-order harmonics. The proposed algorithm, analytically deduced from a much more accurate Voigt function model, enabling…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
In this paper, the first large-scale application of multiscale-spectral generalized finite element methods (MS-GFEM) to composite aero-structures is presented. The crucial novelty lies in the introduction of A-harmonicity in the local…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Direct experimental detection of anyonic exchange statistics in fractional quantum Hall systems by braiding the excitations and measuring the wave-function phase is an enormous challenge. Here, we use a small, noisy quantum computer to…
Approximated numerical techniques, for the solution of the elastic wave scattering problem over semi-infinite domains are reviewed. The approximations involve the representation of the half-space by a boundary condition described in terms…
We propose and analyse a hybrid numerical-asymptotic $hp$ boundary element method for time-harmonic scattering of an incident plane wave by an arbitrary collinear array of sound-soft two-dimensional screens. Our method uses an approximation…
In recent years nanoscale coherent imaging has emerged as an indispensable imaging modality allowing to surpass the resolution limit given by classical imaging optics. At the same time, attosecond science has experienced enormous progress…
We present a numerical approach to the solution of elastic phonon scattering problems based on a frequency domain decomposition of the atomistic equations of motion and the use of perfectly matched layer or PML boundaries. Unlike MD…
This paper studies the problem of parameter estimation in resonant, acoustic fluid-structure interaction problems over a wide frequency range. Problems with multiple resonances are known to be subjected to local minima, which represents a…
Thermal broadening of the quasi-particle peak in the spectral function is an important physical feature in many statistical systems, but it is difficult to calculate. To tackle this problem, we propose the $H$-expanded basis within the…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…