Related papers: Atomic and molecular complex resonances from real …
Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
We extend the method of multiscale analysis for resonances introduced in [5] in order to infer analytic properties of resonances and eigenvalues (and their eigenprojections) as well as estimates for the localization of the spectrum of…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
The reconstruction of broad resonances is important for understanding the dynamics of heavy ion collisions. However, large combinatorial background makes this objective very challenging. In this work an innovative iterative method which…
A numerical algorithm is proposed to deal with parametric eigenvalue problems involving non-Hermitian matrices and is exploited to find location of defective eigenvalues in the parameter space of non-Hermitian parametric eigenvalue…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Resonant accelerating cavities are key components in modern particles accelerating facilities. These take advantage of electromagnetic fields resonating at microwave frequencies to accelerate charged particles. Particles gain finite energy…
Resonances of the (Frobenius-Perron) evolution operator P for phase-space densities have recently attracted considerable attention, in the context of interrelations between classical and quantum dynamics. We determine these resonances as…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
We propose a novel quantum algorithm for solving nuclear resonances, which is based on the iterative Harrow-Hassidim-Lloyd algorithm and eigenvector continuation with complex scaling. To validate this approach, we compute the resonant…
We show that in hydrodynamic simulations for relativistic heavy-ion collisions, strong resonance decay calculations can be performed with fewer species of particle resonances while preserving good accuracy in single particle spectra and…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…
We investigate the orientation dependence of molecular high-order harmonic generation (HHG) both numerically and analytically. We show that the molecular recollision electronic wave packets (REWPs) in the HHG are closely related to the…
The resonance states of one- and two-particle Hamiltonians are studied using variational expansions with real basis-set functions. The resonance energies, $E_r$, and widths, $\Gamma$, are calculated using the density of states and an…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We propose a possible scheme to interpret the complex expectation values associated with resonances having the complex eigenenergies. Using the Green's function for resonances, the expectation value is basically described by the…
Autoionization, which results from the interference between direct photoionization and photoexcitation to a discrete state decaying to the continuum by configuration interaction, is a well known example of the important role of electron…