Applications of B-splines in atomic and molecular physics
One of the most significant developments in computational atomic and molecular physics in
recent years has been the introduction of B-spline basis sets in calculations of atomic and …
recent years has been the introduction of B-spline basis sets in calculations of atomic and …
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and …
C Melania Oana, AI Krylov - The Journal of chemical physics, 2007 - pubs.aip.org
Implementation of Dyson orbitals for coupled-cluster and equation-of-motion coupled-cluster
wave functions with single and double substitutions is described and demonstrated by …
wave functions with single and double substitutions is described and demonstrated by …
Photoelectron wave function in photoionization: Plane wave or Coulomb wave?
The calculation of absolute total cross sections requires accurate wave functions of the
photoelectron and of the initial and final states of the system. The essential information …
photoelectron and of the initial and final states of the system. The essential information …
Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals
CM Oana, AI Krylov - The Journal of chemical physics, 2009 - pubs.aip.org
We report total and differential cross sections for photodetachment from negative ions using
Dyson orbitals calculated from equation-of-motion coupled-cluster wave functions and free …
Dyson orbitals calculated from equation-of-motion coupled-cluster wave functions and free …
Convergence of the multicenter B-spline DFT approach for the continuum
A multicenter approach for the calculation of the electronic continuum spectrum based on
the B-spline functions and employing a Kohn–Sham density functional hamiltonian is …
the B-spline functions and employing a Kohn–Sham density functional hamiltonian is …
Hybrid Gaussian–-spline basis for the electronic continuum: Photoionization of atomic hydrogen
As a first step towards meeting the recent demand for new computational tools capable of
reproducing molecular-ionization continua in a wide energy range, we introduce a hybrid …
reproducing molecular-ionization continua in a wide energy range, we introduce a hybrid …
Generalization of Keldysh's theory
In this paper, we generalize and improve the derivation of photoionization rate formula for
one-electron atoms proposed by Keldysh [Zh. Eksp. Teor. Fiz. 47, 1945 (1964)[Sov. Phys …
one-electron atoms proposed by Keldysh [Zh. Eksp. Teor. Fiz. 47, 1945 (1964)[Sov. Phys …
Direct Measurement of the Angular Dependence of the Single-Photon Ionization of Aligned N2 and CO2
By combining a state-of-the-art high-harmonic ultrafast soft X-ray source with field-free
dynamic alignment, we map the angular dependence of molecular photoionization yields for …
dynamic alignment, we map the angular dependence of molecular photoionization yields for …
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and …
Theory and implementation of complex-scaled variant of equation-of-motion coupled-cluster
method for excitation energies with single and double substitutions (EOM-EE-CCSD) is …
method for excitation energies with single and double substitutions (EOM-EE-CCSD) is …
Density functional calculations of photoionization with an exchange-correlation potential with the correct asymptotic behaviour
The effect of the choice of the exchange correlation potential on the cross section and
asymmetry parameter profiles is analysed. The VWN potential is compared with respect to …
asymmetry parameter profiles is analysed. The VWN potential is compared with respect to …