Zobrazeno 1 - 9
of 9
pro vyhledávání: '"D. L. Foulis"'
Autor:
D L Foulis
Publikováno v:
Journal of Physics A: Mathematical and Theoretical. 50:305204
We derive a closed formula for the Baker–Campbell–Hausdorff series expansion in the case of complex matrices. For arbitrary matrices A and B, and a matrix Z such that , our result expresses Z as a linear combination of A and B, their commutator ,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97507af4adb618795d5127e9d75f29b9
https://doi.org/10.1088/1751-8121/aa7954
https://doi.org/10.1088/1751-8121/aa7954
Publikováno v:
Europhysics Letters (EPL). 29:647-652
Scattered-wave calculations of X-ray absorption near-edge structure are presented for the K-edge of molecular chlorine. The calculations are based on different choices of one-electron potential: using either overlapped-free-atom or self-consistent-fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::914c1654d180916721bbf32c6771cd65
https://doi.org/10.1209/0295-5075/29/8/010
https://doi.org/10.1209/0295-5075/29/8/010
Autor:
D. L. Foulis
Publikováno v:
Journal of Mathematical Physics. 34:2004-2027
A new approach to multicenter spherical harmonic expansions is presented, which is based on Fourier transform and variational methods. The individual radial functions are optimized simultaneously over all sites at each order of spherical harmonics; a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ca6417c2c6763125aaf062532568186
https://doi.org/10.1063/1.530152
https://doi.org/10.1063/1.530152
Publikováno v:
Recent Advances in Density Functional Methods: Part III
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc53514a4dc1554a5b843d20abd805f5
https://doi.org/10.1142/9789812778161_0010
https://doi.org/10.1142/9789812778161_0010
We describe the testing of a non-maffin-tin extension to the scattered-wave method (due to Natoli, Benfatto and Doniach [Phys. Rev. A 34, 4682(1986)]) for the calculation of one-electron energy eigenvalues and photoionization cross sections of molecu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fd45141bc7d56f47c70f9e121a8d0a0
We outline a many-body description of the photoemission and photoabsorption processes that incorporates the multichannel treatment of the atomic dynamical excitations into the framework of multiple-scattering (MS) theory. This generalization is a mos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2be45af68fa2798115c43b6c13acddb9
Publikováno v:
Le Journal de Physique Colloques. 47:C8-597
We describe progress towards the performance of SCF-SW-Xalpha calculations of photo-absorption cross-sections based on the theory of Natoli et al. for non-muffin-tin potentials. A crucial requirement is the accurate modelling of the electron-molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee56d0d02d8b601b8ed5ed9c484a6ec3
https://doi.org/10.1051/jphyscol:19868112
https://doi.org/10.1051/jphyscol:19868112
Publikováno v:
Le Journal de Physique Colloques. 47:C8-545
A restricted multiple scattering calculation based on the plane wave approximation but retaining Hankel function terms is presented for zinc bound to four imidazole ligands which is an excellent model for many enzyme active sites. The data show that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcc50112afb6003c998287f0fdfa3249
https://doi.org/10.1051/jphyscol:19868102
https://doi.org/10.1051/jphyscol:19868102