Journal
PHYSICAL REVIEW B
Volume 86, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.115107
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Funding
- NSF CDI [PHY-0835543]
- Direct For Mathematical & Physical Scien
- Division Of Physics [835543] Funding Source: National Science Foundation
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We present a local time-correlation function method for real-time calculations of core level x-ray spectra (RTXS). The approach is implemented in a local orbital basis using a Crank-Nicolson time-evolution algorithm applied to an extension of the SIESTA code, together with projector augmentedwave (PAW) atomic transition matrix elements. Our RTXS is formally equivalent to Delta SCF (Delta self consistent field) Fermi's golden rule calculations with a screened core-hole and an effective independent particle approximation. Illustrative calculations are presented for several molecular and condensed matter systems and found to be in good agreement with experiment. The method can also be advantageous compared to conventional frequency-space methods.
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