Related papers: Quasi-relativistic approach to analytical gradient…
A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained…
Parity violating (PV) as well as parity and time-reversal invariance violating (PTRIV) effects are enhanced a million times in neutron reactions near p-wave compound resonances. We present the calculation of such effects using a statistical…
Chiral emission can be achieved from a circularly polarized dipole emitter in a nanophotonic structure that possess special polarization properties such as a polarization singularity, namely with right or left circularly polarization…
Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract…
It is well known that coincidence quasielastic $(\vec{e},e'N)$ reactions are not appropriate to analyze effects linked to parity violation due the presence of the fifth electromagnetic (EM) response $R^{TL'}$. Nevertheless, in this work we…
We use the Caley-Hamilton theorem to derive analytical solutions for the three-flavor neutrino propagation amplitude in a constant-density medium and their derivatives with respect to the mixing parameters. This approach avoids the…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
Anharmonic vibrational calculations can already be computationally demanding for relatively small molecules. The main bottlenecks lie in the construction of the potential energy surface and in the size of the excitation space in the…
The role of vibrational excitation of reactants in driving reactions involving polyatomic species has been often studied by means of classical or quasi-classical trajectory simulations. We propose a different approach based on investigation…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
We propose a cavity QED approach to describe light-matter interaction between an individual anharmonic molecular vibration and an infrared cavity field. Starting from a generic Morse oscillator with quantized nuclear motion, we derive a…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
We systematically investigate the quasinormal modes of thick branes in $f(R)$ gravity by numerically solving the Schr\"odinger-like perturbation equation of gravitational perturbations. To ensure the reliability of the results, we employ…
In electronic structure theory, the availability of analytical derivative is one of the desired features for a method to be useful in practical applications, as it allows for geometry optimization as well as computation of molecular…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
The vibrational spectra of simple CH$_3^+$-Rg (Rg=He, Ne, Ar, Kr) complexes have been studied by vibrational configuration interaction (VCI) theory relying on multidimensional potential energy surfaces (PES) obtained from explicitly…
Quasi-classical trajectory (QCT) calculations were conducted on the newly developed full-dimensional potential energy surface, PES-2023, to analyse two critical aspects: the influence of vibrational versus translational energy in promoting…
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a…
Risk-averse reinforcement learning (RARL) is critical for decision-making under uncertainty, which is especially valuable in high-stake applications. However, most existing works focus on risk measures, e.g., conditional value-at-risk…
Developing theoretical frameworks for vibrational strong coupling (VSC) beyond the single-mode approximation is crucial for a comprehensive understanding of experiments with planar Fabry-P\'erot cavities. Herein, a generalized cavity…