Related papers: Fitting continuum wavefunctions with complex Gauss…
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…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
We consider the problem of approximating a truncated Gaussian kernel using Fourier (trigonometric) functions. The computation-intensive bilateral filter can be expressed using fast convolutions by applying such an approximation to its range…
Cryogenic electron microscopy is widely used in structural biology, but its resolution is often limited by the dynamics of the macromolecule. Here, we developed a refinement protocol based on Gaussian mixture models that integrates particle…
An eikonal expansion is used to provide systematic corrections to the eikonal approximation through order $1/k^2$, where $k$ is the wave number. Electron wave functions are obtained for the Dirac equation with a Coulomb potential. They are…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…
The general method for treating non-Gaussian wave functionals in the Hamiltonian formulation of a quantum field theory, which was previously proposed and developed for Yang--Mills theory in Coulomb gauge, is generalized to full QCD. For…
The fidelity of a quantum transformation is strongly linked with the prior partial information of the state to be transformed. We illustrate this interesting point by proposing and demonstrating the superior cloning of coherent states with…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
The quasistatic limit of the velocity-gauge strong-field approximation describing the ionization rate of atomic or molecular systems exposed to linear polarized laser fields is derived. It is shown that in the low-frequency limit the…
We demonstrate that in semiconductor quantum dots wave functions probed by imaging techniques based on local tunneling spectroscopies like STM show characteristic signatures of electron-electron Coulomb correlation. We predict that such…
We revisit the Glauber model to study the heavy ion reaction cross sections and elastic scattering angular distributions at low and intermediate energies. The Glauber model takes nucleon-nucleon cross sections and nuclear densities as…
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…
Axisymmetric numerical simulations of rotating stellar core collapse to a neutron star are performed in the framework of full general relativity. The so-called Cartoon method, in which the Einstein field equations are solved in the…
To understand quantum optics experiments, we must perform calculations that consider the principal sources of noise, such as losses, spectral impurity and partial distinguishability. In both discrete and continuous variable systems, these…
New approach to highly accurate calculations of the photodetachment cross-sections of the negatively charged hydrogen ions is developed. This effective, fast and numerically stable method is based on the use of the Rayleigh's formula for…
Electron-impact ionization of lithium is studied using the convergent close-coupling (CCC) method at 25.4 and 54.4 eV. Particular attention is paid to the spin-dependence of the ionization cross sections. Convergence is found to be more…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Confined geometries such as semiconductor quantum dots are promising candidates for fabricating quantum computing devices. When several quantum dots are in proximity, spatial correlation between electrons in the system becomes significant.…
We consider an analytic approach to the elucidation of the role played by Coulomb interaction in the formation of the spectrum and angular distributions of the electrons produced by above threshold ionization of the atoms. Our approach is…