相关论文: A complex Gaussian approach to molecular photoioni…

Understanding protein flexibility and its dynamic interactions with other molecules is essential for studying protein function. Although cryogenic electron microscopy(cryo-EM) provides an opportunity to observe macromolecular dynamics…

In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…

Strong electric fields in the auroral and equatorial electrojets can distort the background ion distribution function away from Maxwellian. We developed a collisional plasma kinetic model using the Boltzmann equation and a simple BGK…

Accurate molecular imaging via high-order harmonic generation relies on comparing the harmonic emission from a molecule and an adequate reference system. However, an ideal reference atom with the same ionization properties as the molecule…

A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…

Gaussian boson sampling (GBS) allows for a way to demonstrate quantum supremacy with the relatively modest experimental resources of squeezed light sources, linear optics, and photon detection. In a realistic experimental setting, numerous…

Electron ptychography provides new opportunities to resolve atomic structures with deep sub-angstrom spatial resolution and studying electron-beam sensitive materials with high dose efficiency. In practice, obtaining accurate ptychography…

We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…

In nuclear and particle physics, reconciling sophisticated simulations with experimental data is vital for understanding complex systems like the Quark Gluon Plasma (QGP) generated in heavy-ion collisions. However, computational demands…

We present an \emph{ab-initio} approach for computing the photoionization spectrum near autoionization resonances in multi-electron systems. While traditional (Hermitian) theories typically require computing the continuum states, which are…

Crank-Nicolson (C-N) Method combined with $ B $-spline basis set can be used in both time-dependent and time-independent calculations of the photoionization cross sections of atoms and molecules. For time-independent systems, it is found…

We present a Bayesian algorithm to combine optical imaging of unresolved objects from distinct epochs and observation platforms for orbit determination and tracking. By propagating the non-Gaussian uncertainties we are able to optimally…

We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…

Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…

It is well known in quantum optics that any process involving the preparation of a multimode gaussian state, followed by a gaussian operation and gaussian measurements, can be efficiently simulated by classical computers. Here, we provide…

Quantum non-Gaussian states of photons and phonons are conclusive and direct witnesses of higher-than-quadratic nonlinearities in optical and mechanical processes. Moreover, they are proven resources for quantum sensing, communication and…

In this study, we introduce a novel analytical Gaussian Process (GP) cosmography methodology, leveraging the differentiable properties of GPs to derive key cosmological quantities analytically. Our approach combines cosmic chronometer (CC)…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…

We are concerned with improving the diagnostic potential of the K lines and edges of elements with low cosmic abundances that are observed in the X-ray spectra of supernova remnants, galaxy clusters and accreting black holes and neutron…