X-ray absorption of liquid water by advanced ab initio methods
نویسندگان
چکیده
منابع مشابه
Ab initio Electronic Structure of Liquid Water.
Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a sizable band-gap renormalization of up to 0.7 eV due to hydrogen-bond quantum fluctuations. Our calculations lead to a band gap of 8.9 eV, i...
متن کاملCo/Ni(111) superlattices studied by microscopy, x-ray absorption, and ab initio calculations
M. Gottwald,1,3 S. Andrieu,1,* F. Gimbert,2 E. Shipton,3 L. Calmels,2 C. Magen,4,5 E. Snoeck,2,5 M. Liberati,6 T. Hauet,1 E. Arenholz,6 S. Mangin,1 and E. E. Fullerton3 1Institut Jean Lamour, UMR 7198 Nancy University-CNRS, 54506 Vandoeuvre France 2CEMES-CNRS, UPR 8011, Université de Toulouse, 29 rue Jeanne Marvig, 31055 Toulouse, France 3Center for Magnetic Recording Research, University of Ca...
متن کاملHigh-performance Computing: Application to Ab-initio Simulations of X-ray Absorption Spectra from Nanoparticles
This paper discusses basics of high performance computing on the example of the Latvian SuperCluster (LASC), installed at the Institute of Solid State Physics of the University of Latvia. The application of LASC to abinitio simulations of x-ray absorption spectra from nanoparticles is considered as a particular case. [
متن کاملLocal versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations
absorption spectroscopy and ab initio calculations Rafael Sarmiento-Pérez, Silvana Botti, a) Claudia S. Schnohr, b) Iver Lauermann, Angel Rubio, 5 and Benjamin Johnson c) Institut Lumière Matière and ETSF, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France Institut für Festkörperphysik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, German...
متن کاملEntropy of liquid water from ab initio molecular dynamics.
We have computed the entropy of liquid water using a two-phase thermodynamic model and trajectories generated by ab initio molecular dynamics simulations. We present the results obtained with semilocal, hybrid, and van der Waals density functionals. We show that in all cases, at the experimental equilibrium density and at temperatures in the vicinity of 300 K, the computed entropies are underes...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2017
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.96.104202