Related papers: On-the-fly ab initio semiclassical evaluation of t…
Generalized Plane Waves (GPWs) were introduced to take advantage of Trefftz methods for problems modeled by variable coefficient equations. Despite the fact that GPWs do not satisfy the Trefftz property, i.e. they are not exact solutions to…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
The Wave Function Matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable with the widely used Green's function approach. The WFM…
An approximation method which combines the perturbation theory with the variational calculation is constructed for quantum mechanical problems. Using the anharmonic oscillator and the He atom as examples, we show that the present method…
This contribution investigates the connection between isogeometric analysis and integral equation methods for full-wave electromagnetic problems up to the low-frequency limit. The proposed spline-based integral equation method allows for an…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
The Generalized Eigenvalue Problem (GEVP) has been used extensively in the past in order to reliably extract energy levels from time-dependent Euclidean correlators calculated in Lattice QCD. We propose a formulation of the GEVP in…
The majority of the solvers for the acoustic problem in Photoacoustic Tomography (PAT) rely on full solution of the wave equation which makes them less suitable for real-time and dynamic applications where only partial data is available.…
Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…
FluSI, a fully parallel open source software for pseudo-spectral simulations of three-dimensional flapping flight in viscous flows, is presented. It is freely available for non-commercial use under…
This study presents the first experimental validation of a Hessian-free ray-Born inversion technique for quantitative reconstruction of sound speed from transmission ultrasound data. The method combines single-scattering theory with…
We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…
High-dimensional entangled states of light provide novel possibilities for quantum information, from fundamental tests of quantum mechanics to enhanced computation and communication protocols. In this context, the frequency degree of…
Plasma profiling time of flight mass spectrometry (PP-TOFMS) has recently gained interest, as it enables the elemental profiling of semiconductor structures with high depth resolution in short acquisition times. As recently shown by Tempez…
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
We present a wavefunction methodology to account for finite temperature initial conditions in the quantum Rabi model. The approach is based on the Davydov-Ansatz together with a statistical sampling of the canonical harmonic oscillator…