Related papers: Resonance dynamics of DCO ($\widetilde{X}\,{}^2A'$…
The evolution of shapes and low-energy shape coexistence is analyzed in neutron-deficient Nd and Sm nuclei, using a five-dimensional quadrupole collective Hamiltonian (5DCH). Deformation energy surfaces, calculated with the relativistic…
Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement…
We employ the Dirac-Frenkel variational principle and multiple Davydov ansatz to study time-dependent fluorescence spectra of a driven qubit in the weak- to strong qubit-reservoir coupling regimes, where both the Rabi frequency and…
In this paper we consider the decay $D^+\to\pi^+\ell^+\ell^-$, addressing in particular the resonance contributions as well as the relatively large contributions from the weak annihilation diagrams. For the weak annihilation diagrams we…
Given the prevalence of superconducting platforms for uses in quantum computing and quantum sensing, the simulation of quantum superconducting circuits has become increasingly important for identifying system characteristics and modeling…
We investigate the vibrational properties of VO2, particularly the low temperature M1 phase by first-principles calculations using the density functional theory as well as Raman spectroscopy. We perform the structural optimization using…
We present a theoretical framework for calculating the asymptotic properties and decay dynamics of three-body resonances described in a discrete basis. The method involves solving an inhomogeneous Schr\"odinger equation to determine the…
We have investigated the structural dynamics in photoexcited 1,2-diiodotetrafluoroethane molecules (C2F4I2) in the gas phase experimentally using ultrafast electron diffraction and theoretically using FOMO-CASCI excited state dynamics…
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…
The dielectron widths of $\Upsilon(nS) (n=1,...,7)$ and vector decay constants are calculated using the Relativistic String Hamiltonian with a universal interaction. For $\Upsilon(nS) (n=1,2,3)$ the dielectron widths and their ratios are…
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…
Distant dipolar field (DDF)-based nuclear magnetic resonance is an active research area with many fundamental properties still not well understood. Already several intriguing applications have developed, like HOMOGENIZED and IDEAL…
By employing the Dirac-Frenkel time-dependent variational principle, we study the dynamical properties of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling. A linear combination of the Davydov D$_1$…
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical intersections (CIs), which generate coherences between electronic…
We present a study of the many-body interaction between a $D^*$ and multi-$\rho$. We use an extrapolation to SU(4) of the hidden gauge formalism, which produced dynamically the resonances $f_2(1270)$ in the $\rho\rho$ interaction and…
Experimental/theoretical evidence for sustained vibration-assisted electronic (vibronic) coherence in the Photosystem II Reaction Center (PSII RC) indicates that photosynthetic solar-energy conversion might be optimized through the…
The fundamental O-D stretch region (2600 - 2800 cm-1) of the fully deuterated water dimer, (D2O)2, is studied using a pulsed supersonic slit jet source and a tunable optical parametric oscillator source. Relatively high spectral resolution…
The evolution of a quantum oscillator, with periodically varying frequency and damping, is studied in the two cases of parametric resonance (PR) producing a limited, or unlimited stretching of the wave function. The different asymptotic…
The ground state and excited state resonance dipole-dipole interaction energy between two elongated conducting molecules are explored. We review the current status for ground state interactions. This interaction is found to be of a much…
The exciton relaxation dynamics of photoexcited electronic states in poly($p$-phenylenevinylene) (PPV) are theoretically investigated within a coarse-grained model, in which both the exciton and nuclear degrees of freedom are treated…