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Matteo Cococcioni
Matteo Cococcioni
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Titel
Zitiert von
Zitiert von
Jahr
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ...
Journal of physics: Condensed matter 21 (39), 395502, 2009
278452009
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
67302017
Linear response approach to the calculation of the effective interaction parameters in the method
M Cococcioni, S De Gironcoli
Physical Review B 71 (3), 035105, 2005
35852005
First-principles prediction of redox potentials in transition-metal compounds with
F Zhou, M Cococcioni, CA Marianetti, D Morgan, G Ceder
Physical Review B 70 (23), 235121, 2004
11292004
Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems
B Himmetoglu, A Floris, S De Gironcoli, M Cococcioni
International Journal of Quantum Chemistry 114 (1), 14-49, 2014
7762014
Dispersible exfoliated zeolite nanosheets and their application as a selective membrane
K Varoon Agrawal, X Zhang, B Elyassi, DD Brewer, M Gettel, S Kumar, ...
Science 334 (6052), 72-75, 2011
6672011
Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach
HJ Kulik, M Cococcioni, DA Scherlis, N Marzari
arXiv preprint cond-mat/0608285, 2006
6552006
The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M= Fe, Mn, Co, Ni
F Zhou, M Cococcioni, K Kang, G Ceder
Electrochemistry communications 6 (11), 1144-1148, 2004
5242004
Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments
A Khare, B Himmetoglu, M Johnson, DJ Norris, M Cococcioni, ES Aydil
Journal of Applied Physics 111 (8), 2012
3482012
Thermoelastic Properties of -Perovskite: Insights on the Nature of the Earth’s Lower Mantle
RM Wentzcovitch, BB Karki, M Cococcioni, S De Gironcoli
Physical review letters 92 (1), 018501, 2004
2642004
Phase separation in induced by correlation effects
F Zhou, CA Marianetti, M Cococcioni, D Morgan, G Ceder
Physical review B 69 (20), 201101, 2004
2522004
Hubbard parameters from density-functional perturbation theory
I Timrov, N Marzari, M Cococcioni
Physical Review B 98 (8), 085127, 2018
2452018
Koopmans’ condition for density-functional theory
I Dabo, A Ferretti, N Poilvert, Y Li, N Marzari, M Cococcioni
Physical Review B 82 (11), 115121, 2010
2182010
Spin-State Crossover and Hyperfine Interactions of Ferric Iron in Perovskite
H Hsu, P Blaha, M Cococcioni, RM Wentzcovitch
Physical Review Letters 106 (11), 118501, 2011
1922011
Extended DFT+ U+ V method with on-site and inter-site electronic interactions
VL Campo, M Cococcioni
Journal of Physics: Condensed Matter 22 (5), 055602, 2010
1832010
First-principles study of electronic and structural properties of CuO
B Himmetoglu, RM Wentzcovitch, M Cococcioni
Physical Review B 84 (11), 115108, 2011
1522011
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
DA Scherlis, JL Fattebert, F Gygi, M Cococcioni, N Marzari
The Journal of chemical physics 124 (7), 2006
1512006
Simulation of heme using DFT+ U: A step toward accurate spin-state energetics
DA Scherlis, M Cococcioni, P Sit, N Marzari
The Journal of Physical Chemistry B 111 (25), 7384-7391, 2007
1422007
First-principles study for low-spin with a structurally consistent Hubbard
H Hsu, K Umemoto, M Cococcioni, R Wentzcovitch
Physical Review B 79 (12), 125124, 2009
1302009
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
I Timrov, N Marzari, M Cococcioni
Physical Review B 103 (4), 045141, 2021
1192021
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