相关论文: Calculation of IR absorption intensities for hydro…
We relax the usual diagonal constraint on the matrix representation of the eigenvalue wave equation by allowing it to be tridiagonal. This results in a larger solution space that incorporates an exact analytic solution for the non-central…
A method is proposed for extracting ionization amplitudes from the solution of the time-dependent Schr\"odinger equation (TDSE) describing a system in a time-dependent external field. The method is a hybrid of two earlier developed methods,…
In ultrarelativistic heavy-ion collisions the local three-volume measure is expanding in the longitudinal and transverse directions. This is similar to the Hubble-expansion of the universe, except that the former is not locally isotropic.…
We present a conditionally exactly solvable singular potential for the one-dimensional Schr\"odinger equation which involves the exactly solvable inverse square root potential. Each of the two fundamental solutions that compose the general…
A new approximation scheme to the centrifugal term is proposed to obtain the $l\neq 0$ bound-state solutions of the Schr\"{o}dinger equation for an exponential-type potential in the framework of the hypergeometric method. The corresponding…
The absorption spectrum of the title compound in the spectral range of the Hydrogen-bonded OH-stretching vibration has been investigated using a five-dimensional gas phase model as well as a QM/MM classical molecular dynamics simulation in…
We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra towards the X-ray low-mass binary XTE J1817-330. The 11-25 A broadband is described with a simple absorption…
The ionization of a one-dimensional model Helium atom in short laser pulses using time-dependent density functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the…
Solving for the bound state eigenvalues of the Schr\"odinger equation is a tedious iterative process when the conventional shooting or matching method is used. In this work, we bypass the eigenvalue's dependence on the eigenfunction by…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
The reduced mass of the effective quantum particle for the inversion mode $\nu_2$ of phosphine molecule ${\rm{PH_3}}$ is known to be a position dependent one. In the present article the inversion spectrum of ${\rm{PH_3}}$ is considered with…
Our recently developed 2+1 (boost-invariant) hydrodynamic model has been presented and used to i) describe the soft hadronic data collected in the central region of the relativistic heavy-ion collisions at RHIC and ii) to make predictions…
General analytic expressions for the total absorption coefficient of strong electromagnetic waves caused by confined electrons in Infinite semi-parabolic plus Semi-inverse Squared Quantum Wells (ISPSISQW) are obtained by using the quantum…
Unequal-time correlation functions fundamentally characterize emergent statistical properties in complex systems, yet their direct measurement in experiments is challenging. We report the experimental observation of two-time, ballistic…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
For arbitrary values n and l quantum numbers, we present the solutions of the 3-dimensional Schrodinger wave equation with the pseudoharmonic potential via SU(1,1) Spectrum Generating Algebra (SGA) approach. The explicit bound state…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
We present absorption coefficient {\alpha}({\omega}), transverse dielectric function {\epsilon}({\omega}), optical conductivity {\sigma}({\omega}), and reflectance R({\omega}) calculated for an emeraldine salt conducting polymer in its…