Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT
Azarias C, Duchemin I, Blase X and Jacquemin D
Journal of Chemical Physics 146 (2017) 034301
HAL <hal-01633511>
Calculations of n ->pi* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions
Azarias C, Habert C, Budzak S, Blase X, Duchemin I and Jacquemin D
Journal of Physical Chemistry A 121 (2017) 6122-6134
http://dx.doi.org/10.1021/acs.jpca.7b05222
SERENADE: safer and ecodesign research and education applied to nanomaterial development, the new generation of materials safer by design
Bottero JY, Rose J, de Garidel C, Masion A, Deutsch T, Brochard G, Carriere M, Gontard N, Wortham H, Rabilloud T, et al.
Environmental Science-Nano 4 (2017) 526-538
http://dx.doi.org/10.1039/c6en00282j
HAL <hal-01630452>
Direct Electrical Probing of Periodic Modulation of Zinc-Dopant Distributions in Planar Gallium Arsenide Nanowires
Choi W, Seabron E, Mohseni PK, Kim JD, Gokus T, Cernescu A, Pochet P, Johnson HT, Wilson WL and Li X
ACS Nano 11 (2017) 1530-1539
http://dx.doi.org/10.1021/acsnano.6b06853
Millimeter-scale layered MoSe2 grown on sapphire and evidence for negative magnetoresistance
Dau MT, Vergnaud C, Marty A, Rortais F, Beigne C, Boukari H, Bellet-Amalric E, Guigoz V, Renault O, Alvarez C, et al.
Applied Physics Letters 110 (2017) 011909
http://dx.doi.org/10.1063/1.4973519
Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals
Duchemin I, Li J and Blase X
Journal of Chemical Theory and Computation 13 (2017) 1199-1208
http://dx.doi.org/10.1021/acs.jctc.6b01215
HAL <hal-01633509>
Modeling the Photochrome-TiO2 Interface with Bethe-Salpeter and Time-Dependent Density Functional Theory Methods
Escudero D, Duchemin I, Blase X and Jacquemie D
Journal of Physical Chemistry Letters 8 (2017) 936-940
http://dx.doi.org/10.1021/acs.jpclett.7b00015
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N and Goedecker S
Journal of Chemical Theory and Computation 13 (2017) 3829-3845
http://dx.doi.org/10.1021/acs.jctc.7b00375
Surface reconstruction of fluorites in vacuum and aqueous environment
Fisicaro G, Sicher M, Amsler M, Saha S, Genovese L and Goedecker S
Physical Review Materials 1 (2017) 033609
http://dx.doi.org/10.1103/PhysRevMaterials.1.033609
Raman-strain relations in highly strained Ge: Uniaxial < 100 >, < 110 > and biaxial (001) stress
Gassenq A, Tardif S, Guilloy K, Duchemin I, Pauc N, Hartmann J-M, Rouchon D, Widiez J, Niquet Y-M, Milord L, et al.
Journal of Applied Physics 121 (2017) 055702
http://dx.doi.org/10.1063/1.4974202
Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
Jacquemin D, Duchemin I and Blase X
Journal of Physical Chemistry Letters 8 (2017) 1524-1529
http://dx.doi.org/10.1021/acs.jpclett.7b00381
Benchmark of Bethe-Salpeter for Triplet Excited-States
Jacquemin D, Duchemin I, Blondel A and Blase X
Journal of Chemical Theory and Computation 13 (2017) 767-783
http://dx.doi.org/10.1021/acs.jctc.6b01169
Modeled optical properties of SiGe and Si layers compared to spectroscopic ellipsometry measurements
Kriso C, Triozon F, Delerue C, Schneider L, Abbate F, Nolot E, Rideau D, Niquet Y-M, Mugny G and Tavernier C
Solid-State Electronics 129 (2017) 93-96
http://dx.doi.org/10.1016/j.sse.2016.12.011
Correlated electron-hole mechanism for molecular doping in organic semiconductors
Li J, D'Avino G, Pershin A, Jacquemin D, Duchemin I, Beljonne D and Blase X
Physical Review Materials 1 (2017) 025602
http://dx.doi.org/10.1103/PhysRevMaterials.1.025602
Helium Atom Excitations by the GW and Bethe-Salpeter Many-Body Formalism
Li J, Holzmann M, Duchemin I, Blase X and Olevano V
Physical Review Letters 118 (2017) 163001
http://dx.doi.org/10.1103/PhysRevLett.118.163001
Complexity of the hot carrier relaxation in Si nanowires compared to bulk
Li J, Niquet Y-M and Delerue C
Physical Review B 95 (2017) 205401
http://dx.doi.org/10.1103/PhysRevB.95.205401
A Strategy to Suppress Phonon Transport in Molecular Junctions Using pi-Stacked Systems
Li Q, Strange M, Duchemin I, Donadio D and Solomon GC
Journal of Physical Chemistry C 121 (2017) 7175-7182
http://dx.doi.org/10.1021/acs.jpcc.7b02005
Hole weak anti-localization in a strained-Ge surface quantum well
Mizokuchi R, Torresani P, Maurand R, Zeng Z, Niquet Y-M, Myronov M and De Franceschi S
Applied Physics Letters 111 (2017) 063102
http://dx.doi.org/10.1063/1.4997411
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CHESS Library
Mohr S, Dawson W, Wagner M, Caliste D, Nakajima T and Genovese L
Journal of Chemical Theory and Computation 13 (2017) 4684-4698
http://dx.doi.org/10.1021/acs.jctc.7b00348
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
Mohr S, Masella M, Ratcliff LE and Genovese L
Journal of Chemical Theory and Computation 13 (2017) 4079-4088
http://dx.doi.org/10.1021/acs.jctc.7b00291
Electronic structure and electron mobility in Si-1-Ge-x(x) nanowires
Mugny G, Li J, Triozon F, Niquet Y-M, Rideau D and Delerue C
Applied Physics Letters 110 (2017) 052102
http://dx.doi.org/10.1063/1.4975066
Extended spin model in atomistic simulations of alloys
Pan F, Chico J, Delin A, Bergman A and Bergqvist L
Physical Review B 95 (2017) 184432
http://dx.doi.org/10.1103/PhysRevB.95.184432
Toward Moiré engineering in 2D materials via dislocation theory
Pochet P, McGuigan BC, Coraux J and Johnson HT
Applied Materials Today 9 (2017) 240-250
https://doi.org/10.1016/j.apmt.2017.07.007
HAL <hal-01608960>
Challenges in large scale quantum mechanical calculations
Ratcliff LE, Mohr S, Huhs G, Deutsch T, Masella M and Genovese L
Wiley Interdisciplinary Reviews-Computational Molecular Science 7 (2017) UNSP e1290
http://dx.doi.org/10.1002/wcms.1290
Metastable exohedrally decorated Borospherene B-40
Saha S, Genovese L and Goedecker S
Scientific Reports 7 (2017) 7618
http://dx.doi.org/10.1038/s41598-017-06877-7
Theory of noncollinear interactions beyond Heisenberg exchange: Applications to bcc Fe
Szilva A, Thonig D, Bessarab PF, Kvashnin YO, Rodrigues DCM, Cardias R, Pereiro M, Nordstrom L, Bergman A, Klautau AB, et al.
Physical Review B 96 (2017) 144413
http://dx.doi.org/10.1103/PhysRevB.96.144413
Universal behavior of electron g-factors in semiconductor nanostructures
Tadjine A, Niquet Y-M and Delerue C
Physical Review B 95 (2017) 235437
http://dx.doi.org/10.1103/PhysRevB.95.235437
Oxygen in silicon: Switch in the diffusion-mediated mechanism
Timerkaeva D, Caliste D, Deutsch T and Pochet P
Physical Review B 96 (2017) 195306
http://dx.doi.org/10.1103/PhysRevB.96.195306
A Simple Interpolation Model for the Carrier Mobility in Trigate and Gate-All-Around Silicon NWFETs
Zeng Z, Triozon F, Barraud S and Niquet Y-M
IEEE Transactions on Electron Devices 64 (2017) 2485-2491
http://dx.doi.org/10.1109/ted.2017.2691406
Carrier scattering in high-k/metal gate stacks
Zeng Z, Triozon F and Niquet Y-M
Journal of Applied Physics 121 (2017) 114503
http://dx.doi.org/10.1063/1.4978357
Interface identification of the solid electrolyte interphase on graphite
Zvereva E, Caliste D and Pochet P
Carbon 111 (2017) 789-795
http://dx.doi.org/10.1016/j.carbon.2016.10.063