Core-level states and related spectroscopies

We are extending quantum chemistry methods to tackle core-level states and their properties. These developments are motivated by emerging novel spectroscopies utilizing high-energy and high-intensity radiation.


Related Publications

250. K.D. Nanda and A.I. Krylov
Cherrypicking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra
J. Chem. Phys. , submitted (2020) Abstract  Preprint

249. M. L. Vidal, P. Pokhilko, A.I. Krylov, and S. Coriani
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
J. Phys. Chem. Lett. , submitted (2020) Abstract  Preprint

245. K. Nanda and A.I. Krylov
A simple molecular orbital picture of RIXS distilled from many-body damped response theory
J. Chem. Phys.  152, 244118 (2020) Abstract  PDF 

244. R. Sarangi, M. L. Vidal, S. Coriani, and A. I. Krylov
On the basis set selection for calculations of core-level states: Different strategies to balance cost and accuracy
Mol. Phys. , in press (2020) Abstract  PDF 

243. S. Gozem, R. Seidel, U. Hergenhahn, E. Lugovoy, B. Abel, B. Winter, A. I. Krylov, and S. E. Bradforth
Probing the electronic structure of bulk water at the molecular lengthscale with angle-resolved photoelectron spectroscopy
J. Phys. Chem. Lett.  11, 5162 – 5170 (2020) Abstract  PDF Supporting info

242. L. Kjellsson, K. Nanda, J.-E. Rubensson, G. Doumy, S. H. Southworth, P. J. Ho, A. M. March, A. Al Haddad, Y. Kumagai, M.-F. Tu, T. Debnath, M. S. Bin Mohd Yusof, C. Arnold, W. F. Schlotter, S. Moeller, G. Coslovich, J. D. Koralek, M. P. Minitti, M. L. Vidal, M. Simon, R. Santra, Z.-H. Loh, S. Coriani, A. I. Krylov, and L. Young
Resonant inelastic x-ray scattering reveals hidden local transitions of the aqueous OH radical
Phys. Rev. Lett.  124, 236001 (2020) Abstract  PDF Supporting info

234. Z.-H. Loh, G. Doumy, C. Arnold, L. Kjellsson, S. H. Southworth, A. Al Haddad, Y. Kumagai, M.-F. Tu, P. J. Ho, A. M. March, R. D. Schaller, M. S. Bin Mohd Yusof, T. Debnath, M. Simon, R. Welsch, L. Inhester, K. Khalili, K. Nanda, A. I. Krylov, S. Moeller, G. Coslovich, J. Koralek, M. P. Minitti, W. F. Schlotter, J.-E. Rubensson, R. Santra, and L. Young
Observation of the fastest chemical processes in the radiolysis of water
Science  367, 179 – 182 (2020) Abstract  PDF Supporting info

233. K. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov
How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation
Phys. Chem. Chem. Phys.  22, 2629 – 2641 (2020) Abstract  PDF Supporting info

232. M. L. Vidal, A. I. Krylov, and S. Coriani
Correction to "Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of ground and excited states"
Phys. Chem. Chem. Phys.  22, 3744 – 3747 (2020) Abstract  PDF 

231. M. L. Vidal, A. I. Krylov, and S. Coriani
Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of ground and excited states
Phys. Chem. Chem. Phys.  22, 2693 – 2703 (2020) Abstract  PDF Supporting info

227. S. Tsuru, M. L. Vidal, M. Papai, A. I. Krylov, K. Moller, and S. Coriani
Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations
J. Chem. Phys.  151, 124114 (2019) Abstract  PDF 

219. M. L. Vidal, X. Feng, E. Epifanovsky, A. I. Krylov, and S. Coriani
A new and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states
J. Chem. Theo. Comp.  15, 3117 – 3133 (2019) Abstract  PDF Supporting info

188. A. Sadybekov and A. I. Krylov
Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine
J. Chem. Phys. 147, 014107 (2017) Abstract  PDF Supporting info

154. D. Zuev, E. Vecharynski, C. Yang, N. Orms, and A.I. Krylov
New algorithms for iterative matrix-free eigensolvers in quantum chemistry
J. Comp. Chem. 36, 273 – 284 (2015) Abstract  PDF