2016

M. Aichhorn, L. Pourovskii, P. Seth, V. Vildosola, M. Zingl, O. E. Peil, X. Deng, J. Mravlje, G. J. Kraberger, C. Martins, M. Ferrero, O. Parcollet, TRIQS/DFT Tools: A TRIQS application for ab initio calculations of correlated materials, Computer Physics Communications 204, 200 (2016). [Open Access URL]
Group(s): Georges / Project(s): VP1
Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld, A. Michaelides, Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules, The Journal of Chemical Physics 144, 154706 (2016).
Group(s): von Lilienfeld / Project(s): HP5
F. Ambrosio, G. Miceli, A. Pasquarello, Structural, dynamical, and electronic properties of liquid water: A hybrid functional study, The Journal of Physical Chemistry B 120, 7456 (2016).
Group(s): Pasquarello / Project(s): VP2
W. Andreoni, F. Pietrucci, CO₂ capture in amine solutions: modelling and simulations with non-empirical methods, Journal of Physics: Condensed Matter 28, 503003 (2016).
Group(s): Andreoni / Project(s): VP2
G. Autès, A. Isaeva, L. Moreschini, J. C. Johannsen, A. Pisoni, R. Mori, W. Zhang, T. G. Filatova, A. N. Kuznetsov, L. Forró, W. Van den Broek, Y. Kim, K. S. Kim, A. Lanzara, J. D. Denlinger, E. Rotenberg, A. Bostwick, M. Grioni, O. V. Yazyev, A novel quasi-one-dimensional topological insulator in bismuth iodide β-Bi₄I₄, Nature Materials 15, 154 (2016).
Group(s): Yazyev / Project(s): VP1
G. Autès, D. Gresch, M. Troyer, A. A. Soluyanov, O. V. Yazyev, Robust Type-II Weyl Semimetal Phase in Transition Metal Diphosphides XP₂ (X=Mo, W), Physical Review Letters 117, 066402 (2016).
Group(s): Troyer, Yazyev / Project(s): VP1
M. t. Baben, J. O. Achenbach, O. A. von Lilienfeld, Guiding ab initio calculations by alchemical derivatives, The Journal of Chemical Physics 144, 104103 (2016).
Group(s): von Lilienfeld / Project(s): HP5
P. Babkevich, V. M. Katukuri, B. Fåk, S. Rols, T. Fennell, D. Pajić, H. Tanaka, T. Pardini, R. R. P. Singh, A. Mitrushchenkov, O. V. Yazyev, H. M. Rønnow, Magnetic excitations and electronic interactions in Sr₂CuTeO₆: A spin-1/2 square lattice Heisenberg antiferromagnet, Physical Review Letters 117, 237203 (2016).
Group(s): Yazyev / Project(s): VP1
A. Basagni, G. Vasseur, C. A. Pignedoli, M. Vilas-Varela, D. Peña, L. Nicolas, L. Vitali, J. Lobo-Checa, D. G. de Oteyza, F. Sedona, M. Casarin, J. E. Ortega, M. Sambi, Tunable BandAlignment with UnperturbedCarrierMobility of On-SurfaceSynthesizedOrganicSemiconductingWires, ACS Nano 10, 2644–2651 (2016).
Group(s): Passerone / Project(s): VP2
L. Boehnke, F. Nilsson, F. Aryasetiawan, P. Werner, When strong correlations become weak: Consistent merging of GW and DMFT, Physical Review B 94, 201106 (2016).
Group(s): Werner / Project(s): HP3
E. Brunk, M. A. S. Perez, P. Athri, U. Rothlisberger, Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO₂, ChemPhysChem 17, 3831 (2016).
Group(s): Roethlisberger / Project(s): VP2
F. Y. Bruno, A. Tamai, Q. S. Wu, I. Cucchi, C. Barreteau, A. de la Torre, S. McKeown Walker, S. Riccò, Z. Wang, T. K. Kim, M. Hoesch, M. Shi, N. C. Plumb, E. Giannini, A. A. Soluyanov, F. Baumberger, Observation of large topologically trivial Fermi arcs in the candidate type-II Weyl semimetal WTe₂, Physical Review B 94, 121112 (2016).
Group(s): Troyer / Project(s): VP1
T. Bzdušek, Q. Wu, A. Rüegg, M. Sigrist, A. A. Soluyanov, Nodal-chain metals, Nature 538, 75 (2016).
Group(s): Troyer / Project(s): VP1
D. Carlson, Y. Hsieh, E. Collins, L. Carin, V. Cevher, Stochastic Spectral Descent for Discrete Graphical Models, IEEE Journal of Selected Topics in Signal Processing (2016).
Group(s): Cevher, Koch / Project(s): HP5
A. Cepellotti, N. Marzari, Thermal Transport in Crystals as a Kinetic Theory of Relaxons, Physical Review X 6, 041013 (2016).
Group(s): Marzari / Project(s): VP2
K. Y. S. Chang, S. Fias, R. Ramakrishnan, O. A. von Lilienfeld, Fast and accurate predictions of covalent bonds in chemical space, The Journal of Chemical Physics 144, 174110 (2016).
Group(s): von Lilienfeld / Project(s): HP5
W. Chen, F. Ambrosio, G. Miceli, A. Pasquarello, Ab initio electronic structure of liquid water, Physical Review Letters117, 186401 (2016).
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): VP2
C. Yi, J. Luo, S. Meloni, A. Boziki, N. Ashari-Astani, C. Grätzel, S. M. Zakeeruddin, U. Röthlisberger, M. Grätzel, Entropic stabilization of mixed A-cation ABX₃ metal halide perovskites for high performance perovskite solar cells, Energy & Environmental Science 9, 656 (2016).
Group(s): Roethlisberger / Project(s): VP2
M. I. Dar, G. Jacopin, S. Meloni, A. Mattoni, N. Arora, A. Boziki, S. M. Zakeeruddin, U. Rothlisberger, M. Grätzel, Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites, Science Advances 2, e1601156 (2016).
Group(s): Roethlisberger / Project(s): VP2
S. De, A. P. Bartók, G. Csányi, M. Ceriotti, Comparing molecules and solids across structural and alchemical space, Physical Chemistry Chemical Physics 18, 13754 (2016).
Group(s): Ceriotti / Project(s): HP5
F. A. Faber, A. Lindmaa, O. A. von Lilienfeld, R. Armiento, Machine Learning Energies of 2 Million Elpasolite ABC₂D₆Crystals, Physical Review Letters 117, 135502 (2016). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, S. Goedecker, A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments, The Journal of Chemical Physics 144, 014103 (2016). [Open Access URL]
Group(s): Goedecker, Marzari / Project(s): HP3
J. A. Flores-Livas, M. Amsler, C. Heil, A. Sanna, L. Boeri, G. Profeta, C. Wolverton, S. Goedecker, E. K. U. Gross, Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure, Physical Review B93, 020508 (2016). [Open Access URL]
Group(s): Goedecker / Project(s): HP4
P. Gasparotto, A. A. Hassanali, M. Ceriotti, Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water, Journal of Chemical Theory and Computation 12, 1953 (2016).
Group(s): Ceriotti / Project(s): HP4
D. Goležž, P. Werner, M. Eckstein, Photoinduced gap closure in an excitonic insulator, Physical Review B 94, 035121 (2016).
Group(s): Werner / Project(s): HP3
S. M. Griffin, P. Staar, T. C. Schulthess, M. Troyer, N. A. Spaldin, A bespoke single-band Hubbard model material, Physical Review B 93, 075115 (2016).
Group(s): Schulthess, Spaldin, Troyer / Project(s): VP1
Z. Guo, F. Ambrosio, A. Pasquarello, Oxygen defects in amorphous Al₂O₃: A hybrid functional study, Applied Physics Letters 109, 062903 (2016).
Group(s): Pasquarello / Project(s): VP2
F. H. Hodel, S. Luber, What Influences the Water Oxidation Activity of a Bioinspired Molecular Co^II₄O₄ Cubane? An In-Depth Exploration of Catalytic Pathways, ACS Catalysis 6, 1505 (2016).
Group(s): Hutter / Project(s): VP2
F. H. Hodel, S. Luber, Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility, ACS Catalysis 6, 6750 (2016).
Group(s): Hutter / Project(s): VP2
S. Hoshino, P. Werner, Spontaneous orbital-selective Mott transitions and the Jahn-Teller metal of A₃C₆₀, arXiv:1609.00136 (2016).
Group(s): Werner / Project(s): HP3
J. Hu, G. M. Vanacore, A. Cepellotti, N. Marzari, A. H. Zewail, Rippling ultrafast dynamics of suspended 2D monolayers, graphene, Proceedings of the National Academy of Science of the USA 113, E6555 (2016).
Group(s): Marzari / Project(s): VP2
L. Huang, Y. Wang, L. Wang, P. Werner, Detecting phase transitions and crossovers in Hubbard models using the fidelity susceptibility, Physical Review B 94, 235110 (2016). [Open Access URL]
Group(s): Werner / Project(s): HP3
B. Huang, O. A. von Lilienfeld, Understanding molecular representations in machine learning: The role of uniqueness and target similarity, The Journal of Chemical Physics 145, 161102 (2016).
Group(s): von Lilienfeld / Project(s): HP5
M. Iazzi, A. A. Soluyanov, M. Troyer, Topological origin of the fermion sign problem, Physical Review B 93, 115102 (2016). [Open Access URL]
Group(s): Troyer / Project(s): HP3, VP1
V. Kapil, J. VandeVondele, M. Ceriotti, Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods, The Journal of Chemical Physics 144, 054111 (2016).
Group(s): Ceriotti, VandeVondele / Project(s): HP3, HP4
M. Karalic, S. Mueller, C. Mittag, K. Pakrouski, Q. Wu, A. A. Soluyanov, M. Troyer, T. Tschirky, W. Wegscheider, K. Ensslin, T. Ihn, Experimental signatures of the inverted phase in InAs/GaSb coupled quantum wells, Physical Review B 94, 241402 (2016). [Open Access URL]
Group(s): Troyer / Project(s): VP1
S. Kawai, A. Benassi, E. Gnecco, H. Söde, R. Pawlak, X. Feng, K. Müllen, D. Passerone, C. A. Pignedoli, P. Ruffieux, R. Fasel, E. Meyer, Superlubricity of graphene nanoribbons on gold surfaces, Science 351, 957–961 (2016).
Group(s): Passerone / Project(s): VP2
T. Y. Kim, C. Park, N. Marzari, The Electronic Thermal Conductivity of Graphene, Nano Letters 16, 2439–2443 (2016).
Group(s): Marzari / Project(s): VP2
M. Kim, Y. Nomura, M. Ferrero, P. Seth, O. Parcollet, A. Georges, Enhancing superconductivity in A₃C₆₀ fullerides, Physical Review B 94, 155152 (2016).
Group(s): Georges / Project(s): VP1
K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I. E. Castelli, S. J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J. K. Dewhurst, I. Di Marco, C. Draxl, M. Dulak, O. Eriksson, J. A. Flores-Livas, K. F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E. K. U. Gross, A. Gulans, F. Gygi, D. R. Hamann, P. J. Hasnip, N. A. W. Holzwarth, D. Iuşan, D. B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y. O. Kvashnin, I. L. M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C. J. Pickard, W. Poelmans, M. I. J. Probert, K. Refson, M. Richter, G. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M. J. van Setten, V. Van Speybroeck, J. M. Wills, J. R. Yates, G. Zhang, S. Cottenier, Reproducibility in density functional theory calculations of solids, Science 351, 6280 (2016).
Group(s): Goedecker, Marzari / Project(s): PP6, VP2
C. Ma, F. Pietrucci, W. Andreoni, Reaction dynamics of CO₂ in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA), Theoretical Chemistry Accounts135, 60 (2016).
Group(s): Andreoni / Project(s): VP2
G. W. Mann, K. Lee, M. Cococcioni, B. Smit, J. B. Neaton, First-principles Hubbard U approach for small molecule binding in metal-organic frameworks, The Journal of Chemical Physics 144, 174104 (2016).
Group(s): Marzari, Smit / Project(s): HP4
G. Manzoni, L. Gragnaniello, G. Autès, T. Kuhn, A. Sterzi, F. Cilento, M. Zacchigna, V. Enenkel, I. Vobornik, L. Barba, F. Bisti, P. Bugnon, A. Magrez, V. N. Strocov, H. Berger, O. V. Yazyev, M. Fonin, F. Parmigiani, A. Crepaldi, Evidence for a Strong Topological Insulator Phase in ZrTe₅, Physical Review Letters 117, 237601 (2016). [Open Access URL]
Group(s): Yazyev / Project(s): VP1
N. Marzari, Materials modelling: The frontiers and the challenges, Nature Materials 15, 381–382 (2016).
Group(s): Marzari / Project(s): VP2
S. Mathew, N. A. Astani, B. F. E. Curchod, J. H. Delcamp, M. Marszalek, J. Frey, U. Rothlisberger, M. K. Nazeeruddin, M. Grätzel, Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cells, Journal of Materials Chemistry A 4, 2332–2339 (2016).
Group(s): Roethlisberger / Project(s): VP2
J. McCarty, O. Valsson, M. Parrinello, Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling, Journal of Chemical Theory and Computation 12, 2162–2169 (2016).
Group(s): Parrinello / Project(s): HP4
S. Meloni, G. Palermo, N. Ashari-Astani, M. Grätzel, U. Rothlisberger, Valence and conduction band tuning in halide perovskites for solar cell applications, Journal of Materials Chemistry A 4, 15997–16002 (2016).
Group(s): Roethlisberger / Project(s): VP2
S. Meloni, T. Moehl, W. Tress, M. Franckevičius, M. Saliba, Y. H. Lee, P. Gao, M. K. Nazeeruddin, S. M. Zakeeruddin, U. Rothlisberger, M. Graetzel, Ionic polarization-induced current-voltage hysteresis in CH₃NH₃PbX₃ perovskite solar cells, Nature Communications 7, 10334 (2016).
Group(s): Roethlisberger / Project(s): VP2
G. Mette, D. Sutter, Y. Gurdal, S. Schnidrig, B. Probst, M. Iannuzzi, J. Hutter, R. Alberto, J. Osterwalder, From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111), Nanoscale 8, 7958 (2016).
Group(s): Hutter / Project(s): VP2
G. Miceli, J. Hutter, A. Pasquarello, Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets, Journal of Chemical Theory and Computation 12, 3456 (2016).
Group(s): Hutter, Pasquarello / Project(s): VP2, HP3
M. M. Montemore, O. Andreussi, J. W. Medlin, Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111), The Journal of Chemical Physics 145, 074702 (2016).
Group(s): Marzari / Project(s): HP4
J. Mravlje, A. Georges, Thermopower and Entropy: Lessons from Sr₂RuO₄, Physical Review Letters 117, 036401 (2016). [Open Access URL]
Group(s): Georges / Project(s): VP1
Y. Murakami, P. Werner, N. Tsuji, H. Aoki, Damping of the collective amplitude mode in superconductors with strong electron-phonon coupling, Physical Review B 94, 115126 (2016).
Group(s): Werner / Project(s): HP3
Y. Murakami, P. Werner, N. Tsuji, H. Aoki, Multiple amplitude modes in strongly coupled phonon-mediated superconductors, Physical Review B 93, 094509 (2016).
Group(s): Werner / Project(s): HP3
B. Náfrádi, P. Szirmai, M. Spina, H. Lee, O. V. Yazyev, A. Arakcheeva, D. Chernyshov, M. Gibert, L. Forró, E. Horváth, Optically switched magnetism in photovoltaic perovskite CH₃NH₃(Mn:Pb)I₃, Nature Communications 7, 13406 (2016).
Group(s): Yazyev / Project(s): VP1
N. L. Nguyen, G. Borghi, A. Ferretti, N. Marzari, First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals, Journal of Chemical Theory and Computation 12, 3948 (2016).
Group(s): Marzari / Project(s): HP3
A. Norouzi-Fard, A. Bazzi, I. Bogunovic, M. E. Halabi, Y. Hsieh, V. Cevher, An Efficient Streaming Algorithm for the Submodular Cover Problem, (2016).
Group(s): Cevher / Project(s): HP5
C. Perego, F. Giberti, M. Parrinello, Chemical potential calculations in dense liquids using metadynamics, The European Physical Journal -- Special Topics 225, 1621–1628 (2016).
Group(s): Parrinello / Project(s): HP4
E. Perepelitsky, A. Galatas, J. Mravlje, R. ŽŽitko, E. Khatami, B. S. Shastry, A. Georges, Transport and optical conductivity in the Hubbard model: A high-temperature expansion perspective, Physical Review B 94, 235115 (2016).[Open Access URL]
Group(s): Georges / Project(s): VP1
R. Petraglia, A. Nicolaï, M. D. Wodrich, M. Ceriotti, C. Corminboeuf, Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry, Journal of Computational Chemistry 37, 83 (2016).
Group(s): Ceriotti, Corminboeuf / Project(s): HP4
P. M. Piaggi, O. Valsson, M. Parrinello, A variational approach to nucleation simulation, Faraday Discussions 195, 557 (2016).
Group(s): Parrinello / Project(s): HP4
G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Computational Materials Science 111, 218 (2016).
Group(s): Marzari / Project(s): PP6
G. Pizzi, M. Gibertini, E. Dib, N. Marzari, G. Iannaccone, G. Fiori, Performance of arsenene and antimonene double-gate MOSFETs from first principles, Nature Communications 7, 12585 (2016).
Group(s): Marzari / Project(s): VP2
M. Rossi, P. Gasparotto, M. Ceriotti, Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol, Physical Review Letters 117, 115702 (2016).
Group(s): Ceriotti / Project(s): HP4
P. Ruffieux, S. Wang, B. Yang, C. Sánchez-Sánchez, J. Liu, T. Dienel, L. Talirz, P. Shinde, C. A. Pignedoli, D. Passerone, T. Dumslaff, X. Feng, K. Müllen, R. Fasel, On-surface synthesis of graphene nanoribbons with zigzag edge topology, Nature 531, 489–492 (2016). [Open Access URL]
Group(s): Passerone / Project(s): VP2
V. V. Rybkin, J. VandeVondele, Spin-Unrestricted Second-Order Møller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids, Journal of Chemical Theory and Computation 12, 2214–2223 (2016).
Group(s): VandeVondele / Project(s): HP3
D. S. Tikhonov, A. A. Otlyotov, V. V. Rybkin, The effect of molecular dynamics sampling on the calculated observable gas-phase structures, Physical Chemistry Chemical Physics 18, 18237–18245 (2016).
Group(s): VandeVondele / Project(s): HP3
D. S. Tikhonov, D. I. Sharapa, J. Schwabedissen, V. V. Rybkin, Application of classical simulations for the computation of vibrational properties of free molecules, Physical Chemistry Chemical Physics 18, 28325–28338 (2016).
Group(s): VandeVondele / Project(s): HP3
V. E. Sacksteder, Q. Wu, Quantum interference effects in topological nanowires in a longitudinal magnetic field, Physical Review B 94, 205424 (2016). [Open Access URL]
Group(s): Troyer / Project(s): VP1
M. Salvalaglio, P. Tiwary, G. M. Maggioni, M. Mazzotti, M. Parrinello, Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations, The Journal of Chemical Physics 145, 211925 (2016).
Group(s): Parrinello / Project(s): HP4
A. Scaramucci, H. Shinaoka, M. V. Mostovoy, M. Müller, C. Mudry, Spiral order from orientationally correlated random bonds in classical XY models, arXiv:1610.00784 (2016). [Open Access URL]
Group(s): Spaldin, Troyer / Project(s): VP1
B. Schaefer, S. Goedecker, Computationally efficient characterization of potential energy surfaces based on fingerprint distances, The Journal of Chemical Physics 145, 034101 (2016).
Group(s): Goedecker / Project(s): HP4
M. Schilling, G. R. Patzke, J. Hutter, S. Luber, Computational Investigation and Design of Cobalt Aqua Complexes for Homogeneous Water Oxidation, The Journal of Physical Chemistry C 120, 7966 (2016).
Group(s): Hutter / Project(s): VP2
O. Schütt, P. Messmer, J. Hutter, J. VandeVondele, GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory, 173 (2016).
Group(s): Hutter, VandeVondele / Project(s): HP3
G. Sclauzero, K. Dymkowski, C. Ederer, Tuning the metal-insulator transition in d¹ and d² perovskites by epitaxial strain: a first principles-based study, Physical Review B 94, 245109 (2016). [Open Access URL]
Group(s): Spaldin / Project(s): VP1
L. Sementa, O. Andreussi, W. A. Goddard, A. Fortunelli, Catalytic activity of Pt₃₈ in the oxygen reduction reaction from first-principles simulations, Catalysis Science & Technology 6, 6901 (2016).
Group(s): Marzari / Project(s): HP4
P. Shaffer, O. Valsson, M. Parrinello, Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling, Journal of Chemical Theory and Computation 12, 5751 (2016).
Group(s): Parrinello / Project(s): HP4
P. Shaffer, O. Valsson, M. Parrinello, Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin, Proceedings of the National Academy of Science of the USA 113, 1150 (2016).
Group(s): Parrinello / Project(s): HP4
A. Shaikhha, M. Dashti, C. Koch, Push vs. Pull-Based Loop Fusion in Query Engines, arXiv:1610.09166 (2016).
Group(s): Koch / Project(s): HP5
A. Shaikhha, Y. Klonatos, L. Parreaux, L. Brown, M. Dashti, C. Koch, How to Architect a Query Compiler, 1907 (2016).
Group(s): Koch / Project(s): HP5
A. Solovyeva, O. A. von Lilienfeld, Alchemical Screening of Ionic Crystals, Physical Chemistry Chemical Physics 18, 31078 (2016).
Group(s): von Lilienfeld / Project(s): HP5
A. A. Soluyanov, D. Gresch, M. Troyer, R. M. Lutchyn, B. Bauer, C. Nayak, Optimizing spin-orbit splittings in InSb Majorana nanowires, Physical Review B 93, 115317 (2016). [Open Access URL]
Group(s): Troyer / Project(s): VP1
P. W. J. Staar, P. K. Barkoutsos, R. Istrate, A. C. I. Malossi, I. Tavernelli, N. Moll, H. Giefers, C. Hagleitner, C. Bekas, A. Curioni, Stochastic matrix-function estimators: Scalable Big-Data kernels with high performance, 812 (2016).
Group(s): Curioni / Project(s): HP5
P. Staar, M. Jiang, U. R. Hähner, T. C. Schulthess, T. A. Maier, Interlaced coarse-graining for the dynamic cluster approximation, Physical Review B 93, 165144 (2016).
Group(s): Curioni, Schulthess / Project(s): HP5
A. Stucky, G. W. Scheerer, Z. Ren, D. Jaccard, J. Poumirol, C. Barreteau, E. Giannini, D. van der Marel, Isotope effect in superconducting n-doped SrTiO₃, Scientific Reports 6, 37582 (2016).
Group(s): van der Marel / Project(s): PP7
L. Talirz, P. Shinde, D. Passerone, C. A. Pignedoli, Synthesis of AtomicallyPreciseGraphene-BasedNanostructures: ASimulationPoint of View, 237 (2016).
Group(s): Passerone / Project(s): VP2
A. Tamai, Q. S. Wu, I. Cucchi, F. Y. Bruno, S. Riccò, T. K. Kim, M. Hoesch, C. Barreteau, E. Giannini, C. Besnard, A. A. Soluyanov, F. Baumberger, Fermi Arcs and Their Topological Character in the Candidate Type-II Weyl Semimetal MoTe₂, Physical Review X 6, 031021 (2016).
Group(s): Troyer / Project(s): VP1
W. Tress, B. Beyer, N. Ashari Astani, F. Gao, S. Meloni, U. Rothlisberger, Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells, The Journal of Physical Chemistry Letters 7, 3936–3944 (2016).
Group(s): Roethlisberger / Project(s): VP2
I. Trummer, C. Koch, Multiple Query Optimization on the D-Wave 2X Adiabatic Quantum Computer, Proceedings of the VLDB Endowment 9, 660 (2016).
Group(s): Koch / Project(s): HP5
O. Valsson, P. Tiwary, M. Parrinello, Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint, Annual Review of Physical Chemistry 67, 159–184 (2016).
Group(s): Parrinello / Project(s): HP4
J. Cheng, J. VandeVondele, Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional, Physical Review Letters 116, 086402 (2016).
Group(s): VandeVondele / Project(s): HP3
S. Wang, L. Talirz, C. A. Pignedoli, X. Feng, K. Müllen, R. Fasel, P. Ruffieux, Giant edge state splitting at atomically precise graphene zigzag edges, Nature Communications 7, 11507 (2016).
Group(s): Passerone / Project(s): VP2
Z. Wang, D. Gresch, A. A. Soluyanov, W. Xie, S. Kushwaha, X. Dai, M. Troyer, R. J. Cava, B. A. Bernevig, MoTe₂: a type-IIWeyl topological metal, Physical Review Letters 117, 056805 (2016). [Open Access URL]
Group(s): Troyer / Project(s): VP1
P. Werner, S. Hoshino, H. Shinaoka, Spin-freezing perspective on cuprates, Physical Review B 94, 245134 (2016).[Open Access URL]
Group(s): Werner / Project(s): HP3
P. Werner, M. Casula, Dynamical screening in correlated electron systems - From lattice models to realistic materials, Journal of Physics: Condensed Matter 28, 383001 (2016).
Group(s): Werner / Project(s): HP3
J. Wilhelm, M. Del Ben, J. Hutter, GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes, Journal of Chemical Theory and Computation 12, 3623 (2016).
Group(s): Hutter / Project(s): HP3
J. Wilhelm, P. Seewald, M. Del Ben, J. Hutter, Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis, Journal of Chemical Theory and Computation 12, 5851 (2016).
Group(s): Hutter / Project(s): HP3
G. W. Winkler, A. A. Soluyanov, M. Troyer, Smooth gauge and Wannier functions for topological band structures in arbitrary dimensions, Physical Review B 93, 035453 (2016). [Open Access URL]
Group(s): Troyer / Project(s): VP1
G. W. Winkler, Q. Wu, M. Troyer, P. Krogstrup, A. A. Soluyanov, Topological Phases in InAs_1-xSb_x: From Novel Topological Semimetal to Majorana Wire, Physical Review Letters 117, 076403 (2016).
Group(s): Troyer / Project(s): VP1
Z. Zhu, G. W. Winkler, Q. Wu, J. Li, A. A. Soluyanov, Triple Point Topological Metals, Physical Review X 6, 031003 (2016).
Group(s): Troyer / Project(s): VP1
M. D. Wodrich, M. Busch, C. Corminboeuf, Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots, Chemical Science 7, 5723 (2016).
Group(s): Corminboeuf / Project(s): VP2
N. Xu, H. Ding, M. Shi, Spin- and angle-resolved photoemission on the topological Kondo insulator candidate: SmB₆, Journal of Physics: Condensed Matter 28, 363001 (2016).
Group(s): Shi / Project(s): PP7
N. Xu, H. M. Weng, B. Q. Lv, C. E. Matt, J. Park, F. Bisti, V. N. Strocov, D. Gawryluk, E. Pomjakushina, K. Conder, N. C. Plumb, M. Radovic, G. Autès, O. V. Yazyev, Z. Fang, X. Dai, T. Qian, J. Mesot, H. Ding, M. Shi, Observation of Weyl nodes and Fermi arcs in tantalum phosphide, Nature Communications 7, 11006 (2016).
Group(s): Shi, Yazyev / Project(s): PP7, VP1
L. Yang, M. Jeong, A. Arakcheeva, I. Živković, B. Náfrádi, A. Magrez, A. Pisoni, J. Jacimovic, V. M. Katukuri, S. Katrych, N. E. Shaik, O. V. Yazyev, L. Forró, H. M. Rønnow, Possibility of an unconventional spin state of Ir⁴⁺ in Ba₂₁Ir₉O₄₃ single crystal, Physical Review B 94, 104403 (2016).
Group(s): Yazyev / Project(s): VP1
L. Zhu, M. Amsler, T. Fuhrer, B. Schaefer, S. Faraji, S. Rostami, S. A. Ghasemi, A. Sadeghi, M. Grauzinyte, C. Wolverton, S. Goedecker, A fingerprint based metric for measuring similarities of crystalline structures, The Journal of Chemical Physics 144, 034203 (2016). [Open Access URL]
Group(s): Goedecker / Project(s): HP4