Related papers: A Method Based on a Nonlinear Generalized Heisenbe…
An analogue of the Moyal star product is presented for the deformed oscillator algebra. It contains several homotopy-like additional integration parameters in the multiplication kernel generalizing the differential Moyal star-product…
Semiclassical spectra weighted with products of diagonal matrix elements of operators A_{alpha}, i.e., g_{alpha alpha'}(E) = sum_n <n|A_{alpha}|n><n|A_{alpha'}|n>/(E-E_n) are obtained by harmonic inversion of a cross-correlation signal…
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations corresponding to ionized electrons are expanded on a basis set…
Formalism based on GA is an alternative to distributed representation models developed so far --- Smolensky's tensor product, Holographic Reduced Representations (HRR) and Binary Spatter Code (BSC). Convolutions are replaced by geometric…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
Bound-state spectra of shifted Deng-Fan oscillator potential are studied by means of a generalized pseudospectral method. Very accurate results are obtained for \emph{both low as well as high} states by a non-uniform optimal discretization…
The stretching and bending vibrations of methane are studied in the framework of a symmetry-adapted algebraic model. The model is based on the realization of the one-dimensional Morse potential in terms of a $U(2)$ algebra. For the 44…
Unresolved and resolved sources of gravitational waves are at the origin of a stochastic gravitational wave background. While the computation of its mean density as a function of frequency in a homogeneous and isotropic universe is standard…
Analytical solutions of the Bohr Hamiltonian are obtained in the $\gamma$-unstable case, as well as in an exactly separable rotational case with $\gamma\approx 0$, called the exactly separable Morse (ES-M) solution. Closed expressions for…
We calculate the optical spectra of silicon and germanium in the adiabatic time-dependent density functional formalism, making use of kinetic energy density-dependent (meta-GGA) exchange-correlation functionals. We find excellent agreement…
Through numerical simulations, it is predicted that the gravitational waves (GWs) reflect the characteristics of the core-collapse supernova (CCSN) explosion mechanism. There are multiple GW excitation processes that occur inside a star…
We consider the quantum analog of the generalized Zernike systems given by the Hamiltonian: $$\hat{\mathcal{H}}_N =\hat{p}_1^2+\hat{p}_2^2+\sum_{k=1}^N \gamma_k (\hat{q}_1 \hat{p}_1+\hat{q}_2 \hat{p}_2)^k ,$$ with canonical operators…
The generalized-$\alpha$ time-marching method provides second-order accuracy in time and controls the numerical dissipation in the high-frequency region of the discrete spectrum. This method includes a wide range of time integrators. We…
We aim to analyze the consistency of the deformation of the Heisenberg algebra in the setting of constrained Hamiltonian systems, providing a procedure to induce the deformation on the Poisson algebra after symplectic reduction. We…
Hagedorn wavepacket dynamics yields exact single vibronic level (SVL) fluorescence spectra in global harmonic models. To partially describe the effects of anharmonicity, important in the spectra of real molecules, we describe a combination…
The Boltzmann equation, as a model equation in statistical mechanics, is used to describe the statistical behavior of a large number of particles driven by the same physics laws. Depending on the media and the particles to be modeled, the…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Numerical relativists can now produce gravitational waveforms with memory effects routinely and accurately. The gravitational-wave memory effect contains very low-frequency components, including a persistent offset. The presence of these…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute…