Publications

2021

L. Sun, M.A.L. Marques, S. Botti; Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction, 12, 811. 10.1038/s41467-020-20855-0
M. Hellgren, L. Baguet, M. Calandra, F. Mauri, L. Wirtz; Electronic structure of TiSe2 from a quasi-self-consistent G0W0 approach, 103, 075101. 10.1103/PhysRevB.103.075101
Z. Nourbakhsh, N. Tancogne-Dejean, H. Merdji, A. Rubio; High Harmonics and Isolated Attosecond Pulses from Mg O, 1510.1103/PhysRevApplied.15.014013
M. Mrovec, J.A. Berger; A diagonalization-free optimization algorithm for solving Kohn–Sham equations of closed-shell molecules, 42, 492-504. 10.1002/jcc.26472
H.-C. Wang, S. Botti, M.A.L. Marques; Predicting stable crystalline compounds using chemical similarity, 7, 12. 10.1038/s41524-020-00481-6
A. Galler, S. Ener, F. Maccari, I. Dirba, K.P. Skokov, O. Gutfleisch, S. Biermann, L.V. Pourovskii; Intrinsically weak magnetic anisotropy of cerium in potential hard-magnetic intermetallics, 6, 2. 10.1038/s41535-020-00301-6
K. Zantout, S. Backes, R. Valentí; Two-Particle Self-Consistent Method for the Multi-Orbital Hubbard Model, 10.1002/andp.202000399
L. Lang, A. Payne, I. Valencia-Jaime, M.J. Verstraete, A. Bautista-Hernández, A.H. Romero; Assessing Nickel Titanium Binary Systems Using Structural Search Methods and Ab Initio Calculations, 10.1021/acs.jpcc.0c10453
D. Chiriu, M. Pala, F. Pisu, G. Cappellini, P. Ricci; Time through colors: A kinetic model of red vermilion darkening from Raman spectra, DYES AND PIGMENTS 184, 108866. 10.1016/j.dyepig.2020.108866
M.J.P. Hodgson, J. Wetherell, E. Fromager; Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons, 103, 012806. 10.1103/PhysRevA.103.012806
J.A. Berger, P.-F. Loos, P. Romaniello; Potential Energy Surfaces without Unphysical Discontinuities: The Coulomb Hole plus Screened Exchange Approach, 17, 191-200. 10.1021/acs.jctc.0c00896
J.-P. Joost, N. Schlünzen, S. Hese, M. Bonitz, C. Verdozzi, P. Schmitteckert, M. Hopjan; Löwdin s symmetry dilemma within Green functions theory for the one-dimensional Hubbard model, 10.1002/ctpp.202000220

2020

Ayoub Aouina, Matteo Gatti, Lucia Reining; Strategies to build functionals of the density, or functionals of Green s functions: what can we learn?, FARADAY DISCUSSIONS 224, 27-55. 10.1039/d0fd00068j
Christian Vorwerk, Francesco Sottile, Claudia Draxl; Excitation pathways in resonant inelastic x-ray scattering of solids, PHYSICAL REVIEW RESEARCH 2, 042003. 10.1103/PhysRevResearch.2.042003
M. Vanzini, F. Sottile, I. Reshetnyak, S. Ciuchi, L. Reining, M. Gatti; Design of auxiliary systems for spectroscopy, 224, 424-447. 10.1039/d0fd00067a
J. Wetherell, A. Costamagna, M. Gatti, L. Reining; Insights into one-body density matrices using deep learning, 224, 265-291. 10.1039/d0fd00061b
S. Di Sabatino, J.A. Berger, P. Romaniello; Optical spectra of 2D monolayers from time-dependent density functional theory, 224, 467-482. 10.1039/d0fd00073f
J.S. Zhou, L. Reining, A. Nicolaou, A. Bendounan, K. Ruotsalainen, M. Vanzini, J.J. Kas, J.J. Rehr, M. Muntwiler, V.N. Strocov, F. Sirotti, M. Gatti; Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy, 117, 28596-28602. 10.1073/pnas.2012625117
M. Vandelli, V. Harkov, E.A. Stepanov, J. Gukelberger, E. Kozik, A. Rubio, A.I. Lichtenstein; Dual boson diagrammatic Monte Carlo approach applied to the extended Hubbard model, 102, 195109. 10.1103/PhysRevB.102.195109
David Jacob, Gianluca Stefanucci, Stefan Kurth; Mott Metal-Insulator Transition from Steady-State Density Functional Theory, PHYSICAL REVIEW LETTERS 125, 216401. 10.1103/PhysRevLett.125.216401

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