August 14, 2019
Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
August 14, 2019
Theoretical description of protein field effects on electronic excitations of biological chromophores
D. Varsano, S. Caprasecca, E. Coccia
August 14, 2019
Effects of G-Quadruplex Topology on Electronic Transfer Integrals
W. Sun, D. Varsano, R. Di Felice
August 14, 2019
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, S. Baroni
August 14, 2019
Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds
Z. J. Ying, V. Brosco, G. M. Lopez, D. Varsano, P. Gori-Giorgi, J. Lorenzana
August 14, 2019
First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals
N. L. Nguyen, G. Borghi, A. Ferretti, N. Marzari
August 13, 2019
Anomalous Temperature Dependence of the Band Gap in Black Phosphorus
C. E. P. Villegas, A. R. Rocha, A. Marini
August 13, 2019
Dielectrics in a time-dependent electric field: A real-time approach based on density-polarization functional theory
M. Gruning, D. Sangalli, C. Attaccalite
August 13, 2019
Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon
D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
August 13, 2019
Temperature-dependent excitonic effects in the optical properties of single-layer MoS2
A. Molina-Sanchez, M. Palummo, A. Marini, L. Wirtz
August 13, 2019
Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)
A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani...
August 13, 2019
Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz
P. M.M. C. de Melo, A. Marini
August 13, 2019
Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids
A. Gali, T. Demjan, M. Voros, G. Thiering, E. Cannuccia, A. Marini
August 13, 2019
Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS2
E. E. A. Pogna, M. Marsili, D. De Fazio, S. Dal Conte, C. Manzoni, D. Sangalli, D. Yoon, A...
August 13, 2019
Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
August 13, 2019
Band structure diagram paths based on crystallography
Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka
August 13, 2019
AiiDA: automated interactive infrastructure and database for computational science
G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, B. Kozinsky
August 13, 2019
Accurate tight-binding Hamiltonians for two-dimensional and layered materials
L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, M. Buongiorno Nardelli
August 13, 2019
Ab initio study of electron-phonon coupling in rubrene
P. Ordejon, D. Boskovic, M. Panhans, F. Ortmann.
August 12, 2019
Precision and efficiency in solid-state pseudopotential calculations
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari
August 12, 2019
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, R. D. Kuhne, C. Plessl,
August 12, 2019
Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
U. Alekseeva, G. Michalicek, D. Wortmann, S. Blügel In: Aldinucci M., Padovani L., Torquati M. (eds...