Related papers: Faster spectral density calculation using energy m…
This article proposes a unified method to estimation of group action by using the inverse Fourier transform of the input state. The method provides optimal estimation for commutative and non-commutative group with/without energy constraint.…
We propose a decomposition method for the spectral peaks in an observed frequency spectrum, which is efficiently acquired by utilizing the Fast Fourier Transform. In contrast to the traditional methods of waveform fitting on the spectrum,…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
Based on the canonical correlation analysis we derive series representations of the probability density function (PDF) and the cumulative distribution function (CDF) of the information density of arbitrary Gaussian random vectors as well as…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
Determining the spectral density of a molecular system immersed in a proteomic scaffold and in contact to a solvent is a fundamental challenge in the coarse-grained description of, e.g., electron and energy transfer dynamics. Once the…
Extreme ultraviolet pulses as generated by high harmonic generation (HHG) are a powerful tool for both time-resolved spectroscopy and coherent diffractive imaging. However, the integration of spectroscopy and microscopy to harness the…
The Fourier transformation is an effective and efficient operation of Gaussianization at the one-point level. Using a set of N-body simulation data, we verified that the one-point distribution functions of the dark matter momentum…
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
We present a new computation method for simulating reflection high-energy electron diffraction and the total-reflection high-energy positron diffraction experiments. The two experiments are used commonly for the structural analysis of…
We propose a non-perturbative numerical approach to calculate the spectrum of a many-body Hamiltonian with time and momentum resolution by exactly recreating a scattering event using the time-dependent Schr\"odinger equation. Akin an actual…
The spectral characterization of quantum emitter luminescence over broad wavelength ranges and fast timescales is important for applications ranging from biophysics to quantum technologies. Here we present the application of time-domain…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
A novel method to determine the density and temperature of a system based on quantum Fermionic fluctuations is generalized to the limit where the reached temperature T is large compared to the Fermi energy {\epsilon}f . Quadrupole and…
We present a fast and spectrally accurate numerical scheme for the evaluation of the gyroaveraged electrostatic potential in non-periodic gyrokinetic-Poisson simulations. Our method relies on a reformulation of the gyrokinetic-Poisson…
We present several refinements and extensions of the statistical quantum phase estimation (SQPE) framework to address some of its key practical limitations, improving its applicability to realistic cases. Recently, a family of statistical…
We introduce a novel strategy for cosmological Boltzmann codes leading to an increase in speed by a factor of \sim 30 for small scale Fourier modes. We (re-)investigate the tight coupling approximation and obtain analytic formulae reaching…
Oscillations in the probability density of quantum transitions of the eigenstates of a chaotic Hamiltonian within classically narrow energy ranges have been shown to depend on closed compound orbits. These are formed by a pair of orbit…
With rapid progress being made in the development of platforms for quantum computation, there has been considerable interest in whether present-day and near-term devices can be used to solve problems of relevance. A commonly cited…