2015

F. Ambrosio, G. Miceli, A. Pasquarello, Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals, The Journal of Chemical Physics 143, 244508 (2015).
Group(s): Pasquarello / Project(s): VP2
M. Amsler, S. Botti, M. A. L. Marques, T. J. Lenosky, S. Goedecker, Low-density silicon allotropes for photovoltaic applications, Physical Review B 92, 014101 (2015).
Group(s): Goedecker / Project(s): HP4
A. Ardevol, G. A. Tribello, M. Ceriotti, M. Parrinello, Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map, Journal of Chemical Theory and Computation 11, 1086 (2015).
Group(s): Ceriotti, Parrinello / Project(s): HP4
A. Basagni, F. Sedona, C. A. Pignedoli, M. Cattelan, L. Nicolas, M. Casarin, M. Sambi, Molecules-Oligomers-Nanowires-GrapheneNanoribbons: ABottom-UpStepwiseOn-SurfaceCovalentSynthesisPreservingLong-RangeOrder, Journal of the American Chemical Society 137, 1802 (2015).
Group(s): Passerone / Project(s): VP2
T. Bereau, D. Andrienko, O. A. von Lilienfeld, Transferable atomic multipole machine learning models for small organic molecules, Journal of Chemical Theory and Computation 11, 3225 (2015).
Group(s): von Lilienfeld / Project(s): HP5
G. Borghi, C. Park, N. L. Nguyen, A. Ferretti, N. Marzari, Variational minimization of orbital-density-dependent functionals, Physical Review B 91, 155112 (2015).
Group(s): Marzari / Project(s): HP3
E. Brunk, U. Rothlisberger, Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States, Chemical Reviews 115, 6217–6263 (2015).
Group(s): Roethlisberger / Project(s): VP2
M. Busch, M. D. Wodrich, C. Corminboeuf, Linear Scaling Relationships and Volcano Plots in Homogeneous Catalysis ? Revisiting the Suzuki Reaction, Chemical Science 6, 6754 (2015).
Group(s): Corminboeuf / Project(s): VP2
D. E. Carlson, E. Collins, Y. Hsieh, L. Carin, V. Cevher, Preconditioned Spectral Descent for Deep Learning, (2015).
Group(s): Cevher, Koch / Project(s): HP5
F. Franco de Carvalho, I. Tavernelli, Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation, The Journal of Chemical Physics 143, 224105 (2015).
Group(s): Curioni / Project(s): VP2
A. Cepellotti, G. Fugallo, L. Paulatto, M. Lazzeri, F. Mauri, N. Marzari, Phonon hydrodynamics in two-dimensional materials, Nature Communications 6, 6400 (2015).
Group(s): Marzari / Project(s): VP2
W. Chen, A. Pasquarello, First-principles determination of defect energy levels through hybrid density functionals and GW, Journal of Physics: Condensed Matter 27, 133202 (2015).
Group(s): Pasquarello / Project(s): VP2
W. Chen, A. Pasquarello, Accurate band gaps of extended systems via efficient vertex corrections in GW, Physical Review B 92, 041115 (2015).
Group(s): Pasquarello / Project(s): VP2
X. Cheng, E. Fabbri, M. Nachtegaal, I. E. Castelli, M. El Kazzi, R. Haumont, N. Marzari, T. J. Schmidt, Oxygen Evolution Reaction on La_1-xSr_xCoO₃ Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties, Chemistry of Materials 27, 7662 (2015).
Group(s): Marzari, Schmidt / Project(s): PP7, VP2
H. T. Dang, J. Mravlje, A. Georges, A. J. Millis, Electronic correlations, magnetism, and Hund's rule coupling in the ruthenium perovskites SrRuO₃ and CaRuO₃, Physical Review B 91, 195149 (2015).
Group(s): Georges / Project(s): VP1
H. T. Dang, J. Mravlje, A. Georges, A. J. Millis, Band Structure and Terahertz Optical Conductivity of Transition Metal Oxides: Theory and Application to CaRuO₃, Physical Review Letters 115, 107003 (2015).
Group(s): Georges / Project(s): VP1
M. Del Ben, O. Schütt, T. Wentz, P. Messmer, J. Hutter, J. VandeVondele, Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution, Computer Physics Communications 187, 120 (2015).
Group(s): Hutter, VandeVondele / Project(s): HP3
M. Del Ben, J. Hutter, J. VandeVondele, Probing the structural and dynamical properties of liquid water with models including non-local electron correlation, The Journal of Chemical Physics 143, 054506 (2015).
Dataset on Materials Cloud.
Group(s): Hutter, VandeVondele / Project(s): HP3
M. Del Ben, J. Hutter, J. VandeVondele, Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach, The Journal of Chemical Physics 143, 102803 (2015).
Group(s): Hutter, VandeVondele / Project(s): HP3
D. Dragoni, D. Ceresoli, N. Marzari, Thermoelastic properties of α-iron from first-principles, Physical Review B 91, 104105 (2015).
Group(s): Marzari / Project(s): VP2
P. O. Dral, O. A. von Lilienfeld, W. Thiel, Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations, Journal of Chemical Theory and Computation 11, 2120 (2015).
Group(s): von Lilienfeld / Project(s): HP5
D. Dumcenco, D. Ovchinnikov, K. Marinov, P. Lazić, M. Gibertini, N. Marzari, O. L. Sanchez, Y. Kung, D. Krasnozhon, M. Chen, S. Bertolazzi, P. Gillet, A. Fontcuberta i Morral, A. Radenovic, A. Kis, Large-Area Epitaxial Mono layer MoS₂, ACS Nano 9, 4611–4620 (2015).
Group(s): Marzari / Project(s): VP2
F. Evangelisti, R. Moré, F. Hodel, S. Luber, G. R. Patzke, 3d--4f Co^II₃Ln(OR)₄ Cubanes as Bio-Inspired Water Oxidation Catalysts, Journal of the American Chemical Society 137, 11076–11084 (2015).
Group(s): Hutter / Project(s): VP2
F. Faber, A. Lindmaa, O. A. von Lilienfeld, R. Armiento, Crystal Structure Representations for Machine Learning Models of Formation Energies, International Journal of Quantum Chemistry 115, 1094 (2015). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
N. S. Fedorova, C. Ederer, N. A. Spaldin, A. Scaramucci, Biquadratic and ring exchange interactions in orthorhombic perovskite manganites, Physical Review B 91, 165122 (2015).
Group(s): Spaldin / Project(s): VP1
M. Gibertini, N. Marzari, Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures, Nano Letters 15, 6229 (2015).
Group(s): Marzari / Project(s): VP2, VP1
D. Golež, M. Eckstein, P. Werner, Dynamics of screening in photodoped Mott insulators, Physical Review B 92, 195123 (2015).
Group(s): Werner / Project(s): HP3
G. Gryn'ova, M. L. Coote, C. Corminboeuf, Theory and practice of uncommon molecular electronic configurations, WIREs Computational Molecular Science 5, 440 (2015).
Group(s): Corminboeuf / Project(s): VP2
Y. Gurdal, S. Luber, J. Hutter, M. Iannuzzi, Non-innocent adsorption of Co-pyrphyrin on rutile(110), Physical Chemistry Chemical Physics 17, 22846 (2015).
Group(s): Hutter / Project(s): VP2
K. Hansen, F. Biegler, R. Ramakrishnan, W. Pronobis, O. A. von Lilienfeld, K. Müller, A. Tkatchenko, Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space, The Journal of Physical Chemistry Letters 6, 2326 (2015).
Group(s): von Lilienfeld / Project(s): HP5
J. A. Heuver, A. Scaramucci, Y. Blickenstorfer, S. Matzen, N. A. Spaldin, C. Ederer, B. Noheda, Strain-induced magnetic anisotropy in epitaxial thin films of the spinel CoCr₂O₄, Physical Review B 92, 214429 (2015). [Open Access URL]
Group(s): Spaldin / Project(s): VP1
L. Huang, Y. Wang, P. Werner, Orbital-Selective Mott Transition and Evolution of the Zhang-Rice State in Cubic Phase UO₂ Under Pressure, arXiv:1506.06548 (2015).
Group(s): Werner / Project(s): HP3
M. Iazzi, M. Troyer, Efficient continuous-time quantum Monte Carlo algorithm for fermionic lattice models, Physical Review B 91, 241118 (2015). [Open Access URL]
Group(s): Troyer / Project(s): HP3, VP1
J. C. Johannsen, G. Autès, A. Crepaldi, S. Moser, B. Casarin, F. Cilento, M. Zacchiagna, H. Berger, A. Magrez, P. Bugnon, J. Avila, M. C. Asensio, F. Parmigiani, O. V. Yazyev, M. Grioni, Engineering the topological surface states in the (Sb₂)_m-Sb₂Te₃ (m=0-3) superlattice series, Physical Review B 91, 201101 (2015).
Group(s): Yazyev / Project(s): VP1
S. Keller, M. Dolfi, M. Troyer, M. Reiher, An efficient matrix product operator representation of the quantum chemical Hamiltonian, The Journal of Chemical Physics 143 (2015).
Group(s): Troyer / Project(s): HP3
Y. Krupskaya, M. Gibertini, N. Marzari, A. F. Morpurgo, Band-Like Electron Transport with Record-High Mobility in the TCNQ Family, Advanced Materials 27, 2453–2458 (2015).
Group(s): Marzari / Project(s): VP2
Y. Liu, L. Wang, Quantum Monte Carlo study of mass-imbalanced Hubbard models, Physical Review B 92, 235129 (2015). [Open Access URL]
Group(s): Troyer / Project(s): HP3, VP1
J. McCarty, O. Valsson, P. Tiwary, M. Parrinello, Variationally Optimized Free-Energy Flooding for Rate Calculation, Physical Review Letters 115, 070601 (2015).
Group(s): Parrinello / Project(s): HP4
G. Miceli, S. de Gironcoli, A. Pasquarello, Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions, The Journal of Chemical Physics 142, 034501 (2015).
Group(s): Pasquarello / Project(s): VP2
M. Morin, A. Scaramucci, M. Bartkowiak, E. Pomjakushina, G. Deng, D. Sheptyakov, L. Keller, J. Rodriguez-Carvajal, N. A. Spaldin, M. Kenzelmann, K. Conder, M. Medarde, Incommensurate magnetic structure, Fe/Cu chemical disorder, and magnetic interactions in the high-temperature multiferroic YBaCuFeO₅, Physical Review B 91, 064408 (2015).
Group(s): Kenzelmann, Spaldin / Project(s): VP1, PP7
Y. Murakami, P. Werner, N. Tsuji, H. Aoki, Interaction quench in the Holstein model: Thermalization crossover from electron- to phonon-dominated relaxation, Physical Review B 91, 045128 (2015).
Group(s): Werner / Project(s): HP3
N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, N. Marzari, First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals, Physical Review Letters 114, 166405 (2015).
Group(s): Marzari / Project(s): HP3
C. Perego, M. Salvalaglio, M. Parrinello, Molecular dynamics simulations of solutions at constant chemical potential, The Journal of Chemical Physics 142, 144113 (2015).
Group(s): Parrinello / Project(s): HP4
X. Qian, P. Umari, N. Marzari, First-principles investigation of organic photovoltaic materials C₆₀, C₇₀, [C₆₀]PCBM, and bis-[C₆₀]PCBM using a many-body G₀W₀-Lanczos approach, Physical Review B 91, 245105 (2015).
Group(s): Marzari / Project(s): HP3
R. Ramakrishnan, O. A. von Lilienfeld, Many Molecular Properties from One Kernel in Chemical Space, CHIMIA 69, 182 (2015). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
R. Ramakrishnan, M. Hartmann, E. Tapavicza, O. A. von Lilienfeld, Electronic Spectra from TDDFT and Machine Learning in Chemical Space, The Journal of Chemical Physics 143, 084111 (2015).
Group(s): von Lilienfeld / Project(s): HP5
R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. von Lilienfeld, Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach, Journal of Chemical Theory and Computation 11, 2087–2096 (2015).
Group(s): von Lilienfeld / Project(s): HP4
M. D. Rossell, P. Agrawal, A. Borgschulte, C. Hébert, D. Passerone, R. Erni, Direct Evidence of SurfaceReduction in Monoclinic BiVO₄, Chemistry of Materials 27, 3593 (2015).
Group(s): Passerone / Project(s): VP2
M. Rupp, R. Ramakrishnan, O. A. von Lilienfeld, Machine Learning for Quantum Mechanical Properties of Atoms in Molecules, The Journal of Physical Chemistry Letters 6, 3309 (2015).
Group(s): von Lilienfeld / Project(s): HP5
J. Ruppen, J. Teyssier, O. E. Peil, S. Catalano, M. Gibert, J. Mravlje, J. Triscone, A. Georges, D. van der Marel, Optical spectroscopy and the nature of the insulating state of rare-earth nickelates, Physical Review B 92, 155145 (2015).
Group(s): Georges, van der Marel / Project(s): VP1, PP7
M. Salvalaglio, M. Mazzotti, M. Parrinello, Urea homogeneous nucleation mechanism is solvent dependent, Faraday Discussions (2015).
Group(s): Parrinello / Project(s): HP4
M. Salvalaglio, C. Perego, F. Giberti, M. Mazzotti, M. Parrinello, Molecular-dynamics simulations of urea nucleation from aqueous solution, Proceedings of the National Academy of Science of the USA 112, E6 (2015).
Group(s): Parrinello / Project(s): HP4
B. Schaefer, S. A. Ghasemi, S. Roy, S. Goedecker, Stabilized quasi-Newton optimization of noisy potential energy surfaces, The Journal of Chemical Physics 142, 034112 (2015).
Group(s): Goedecker / Project(s): HP4
T. C. Schulthess, Programming revisited, Nature Physics 11, 369 (2015).
Group(s): Schulthess / Project(s): PP6
G. Sclauzero, C. Ederer, Structural and electronic properties of epitaxially strained LaVO₃ from density functional theory and dynamical mean-field theory, Physical Review B 92, 235112 (2015). [Open Access URL]
Group(s): Spaldin / Project(s): VP1
H. Shinaoka, M. Troyer, P. Werner, Accuracy of downfolding based on the constrained random-phase approximation, Physical Review B 91, 245156 (2015). [Open Access URL]
Group(s): Troyer, Werner / Project(s): VP1, HP3
H. Shinaoka, Y. Nomura, S. Biermann, M. Troyer, P. Werner, Negative sign problem in continuous-time quantum Monte Carlo: optimal choice of single-particle basis for impurity problems, Physical Review B 92, 195126 (2015).[Open Access URL]
Group(s): Troyer, Werner / Project(s): HP3, VP1
H. Shinaoka, S. Hoshino, M. Troyer, P. Werner, Phase Diagram of Pyrochlore Iridates: All-in--All-out Magnetic Ordering and Non-Fermi-Liquid Properties, Physical Review Letters 115, 156401 (2015).
Group(s): Troyer, Werner / Project(s): VP1, HP3
H. Söde, L. Talirz, O. Gröning, C. A. Pignedoli, R. Berger, X. Feng, K. Müllen, R. Fasel, P. Ruffieux, Electronic band dispersion of graphene nanoribbons via Fourier-transformed scanning tunneling spectroscopy, Physical Review B 91, 045429 (2015).
Group(s): Passerone / Project(s): VP2
R. Solcà, A. Kozhevnikov, A. Haidar, S. Tomov, J. Dongarra, T. C. Schulthess, Efficient implementation of quantum materials simulations on distributed CPU-GPU systems, (2015).
Group(s): Schulthess / Project(s): PP6
A. A. Soluyanov, D. Gresch, Z. Wang, Q. Wu, M. Troyer, X. Dai, B. A. Bernevig, Type-II Weyl semimetals, Nature 527, 495 (2015). [Open Access URL]
Group(s): Troyer / Project(s): VP1
A. Subedi, O. E. Peil, A. Georges, Low-energy description of the metal-insulator transition in the rare-earth nickelates, Physical Review B 91, 075128 (2015). [Open Access URL]
Group(s): Georges / Project(s): VP1
I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, S. Baroni, Self-consistent continuum solvation for optical absorption of complex molecular systems in solution, The Journal of Chemical Physics 142, 034111 (2015).
Group(s): Marzari / Project(s): HP3
O. Valsson, M. Parrinello, Well-Tempered Variational Approach to Enhanced Sampling, Journal of Chemical Theory and Computation 11, 1996 (2015).
Group(s): Parrinello / Project(s): HP4
K. Voïtchovsky, N. Ashari Astani, I. Tavernelli, N. Tétreault, U. Rothlisberger, F. Stellacci, M. Grätzel, H. A. Harms, In Situ Mapping of the Molecular Arrangement of Amphiphilic Dye Molecules at the TiO₂ Surface of Dye-Sensitized Solar Cells, ACS Applied Materials & Interfaces 7, 10834 (2015).
Group(s): Roethlisberger / Project(s): VP2
O. A. von Lilienfeld, R. Ramakrishnan, M. Rupp, A. Knoll, Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties, International Journal of Quantum Chemistry 115, 1084 (2015). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
L. Wang, Y. Liu, M. Iazzi, M. Troyer, G. Harcos, Split Orthogonal Group: A Guiding Principle for Sign-Problem-Free Fermionic Simulations, Physical Review Letters 115, 250601 (2015). [Open Access URL]
Group(s): Troyer / Project(s): HP3, VP1
L. Wang, H. Shinaoka, M. Troyer, Fidelity Susceptibility Perspective on the Kondo Effect and Impurity Quantum Phase Transitions, Physical Review Letters 115, 236601 (2015). [Open Access URL]
Group(s): Troyer / Project(s): HP3, VP1
L. Wang, M. Iazzi, P. Corboz, M. Troyer, Efficient continuous-time quantum Monte Carlo method for the ground state of correlated fermions, Physical Review B 91, 235151 (2015).
Group(s): Troyer / Project(s): HP3, VP1
L. Wang, Y. Liu, J. Imriška, P. N. Ma, M. Troyer, Fidelity Susceptibility Made Simple: A Unified Quantum Monte Carlo Approach, Physical Review X 5, 031007 (2015).
Group(s): Troyer / Project(s): HP3, VP1
P. Werner, R. Sakuma, F. Nilsson, F. Aryasetiawan, Dynamical screening in La₂CuO₄, Physical Review B 91, 125142 (2015). [Open Access URL]
Group(s): Werner / Project(s): HP3