Related papers: Faster spectral density calculation using energy m…
The fitting of spectral lines is a common step in the analysis of line observations and simulations. However, the observational noise, the presence of multiple velocity components, and potentially large data sets make it a non-trivial task.…
Quantum algorithms are well-suited to calculate estimates of the energy spectra for spin lattice systems. These algorithms are based on the efficient calculation of the discrete Fourier components of the density of states. The efficiency of…
Quantum computing provides a novel avenue towards simulating dynamical phenomena, and, in particular, scattering processes relevant for exploring the structure of matter. However, preparing and evolving particle wave packets on a quantum…
Spectra comprised of hundreds of time-components for absorption path lengths up to 130 km have been recorded around 1050 nm by combining two recent techniques, intracavity laser spectroscopy with vertical external cavity surface emitting…
Gaussian mixture filters for nonlinear systems usually rely on severe approximations when calculating mixtures in the prediction and filtering step. Thus, offline approximations of noise densities by Gaussian mixture densities to reduce the…
We introduce a new numerical method for solving time-harmonic acoustic scattering problems. The main focus is on plane waves scattered by smoothly varying material inhomogeneities. The proposed method works for any frequency $\omega$, but…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…
In this paper we address the problem of constructing a feature extractor which combines Mallat's scattering transform framework with time-frequency (Gabor) representations. To do this, we introduce a class of frames, called uniform covering…
Density matrices evolved according the von Neumann equation are commonly used to simulate the dynamics of driven quantum systems. However, computational methods using density matrices are often too slow to explore the large parameter spaces…
We present an accurate and efficient method to calculate the effect of random fluctuations of the local field at the muon, for instance in the case muon diffusion, within the framework of the strong collision approximation. The method is…
We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the…
We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…
The Generator Coordinate Method (GCM) in the Gaussian Overlap Approximation (GOA) is applied to a description of the nuclear quadrupole collective states. The full five-dimensional quadrupole tensor is used as a set of the generator…
Given a time series vector, how can we efficiently compute a specified part of Fourier coefficients? Fast Fourier transform (FFT) is a widely used algorithm that computes the discrete Fourier transform in many machine learning applications.…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
The increasing application of cardiorespiratory simulations for diagnosis and surgical planning necessitates the development of computational methods significantly faster than the current technology. To achieve this objective, we leverage…