2026-07-26T00:06:29Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2708 2026-03-06T17:31:32Z community-mcarchive openaire_data

Goswami, Rohit Goswami, Rohit 2025-06-01 The increasing use of high-throughput computational chemistry demands rigorous methods for evaluating algorithm performance. We present a Bayesian hierarchical modeling paradigm (brms/Stan) for analyzing key performance metrics: function evaluations, computation time, and success/failure. This framework accounts for variability across different systems and functionals, providing reliable uncertainty estimates beyond subjective visual assessments or frequentist limitations. We applied this to compare conjugate gradient (CG) and L-BFGS algorithms for the Dimer method's rotation phase (in EON, with/without removal of external rotations) on a benchmark of 500 initial saddle search approximations, analyzing over 2000 runs. Our results show CG rotations generally outperform L-BFGS, exhibiting a statistically credible, small reduction in PES calls and significantly higher odds of successful convergence. Conversely, enabling rotation removal incurred a substantial PES call penalty without a corresponding credible improvement in success odds in the implementation studied. These findings, from our novel Bayesian hierarchical modeling application, suggest CG may be preferable for Dimer rotational optimization in similar contexts. This robust statistical framework highlights benefits for revisiting optimization strategies, quantifying uncertainty, and facilitating improved high-throughput computational chemistry methods. This record contains the saddle search output logs for EON with NWChem across four settings, with/without external rotation and the use of CG/LBFGS for the rotational phase of the dimer. The record also includes fitted Bayesian Hierarchical models for performance and success analysis. These models and data are used to generate the figures and validate the analysis in the manuscript. For details, refer to the code in the associated GitHub repository. application/x-xz application/x-xz text/markdown text/plain https://doi.org/10.24435/materialscloud:xc-5e oai:materialscloud.org:2708 mcid:2025.91 eng Materials Cloud https://doi.org/10.48550/arXiv.2505.13621 https://github.com/HaoZeke/brms_idrot_repro https://doi.org/10.1063/5.0283639 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:zt-0k info:eu-repo/semantics/openAccess Materials Cloud non-exclusive license to distribute v1.0 https://www.materialscloud.org/licenses/nonexclusive-distrib/1.0 saddle-search performance-modeling transition-state success-modeling Bayesian hierarchical models for quantitative estimates for performance metrics applied to saddle search algorithms info:eu-repo/semantics/other

oai:materialscloud.org:vpcvf-aeb90 2025-07-08T09:26:40Z community-mcarchive openaire_data

Huang, Jinzhen Clark, H. Adam Falqueto, Bruneli Juliana Clinton, D. Erica Crossley, Kenneth Schmidt, J. Thomas Fabbri, Emiliana 2025-07-08 Bimetallic hydroxides based on iron group metals (i.e., Fe, Co, and Ni) are well-known electrocatalysts for the oxygen evolution reaction (OER). Tremendous efforts have been devoted to investigating their structural and electronic changes under operating conditions to build the structure-activity relationship. It is recognized that the metal oxidation states in these bimetallic hydroxides play important roles in governing the electrocatalytic performance. Therefore, operando hard X-ray absorption spectroscopy (hXAS) is applied to track the dynamic and interactive metal oxidation changes in iron group bimetallic hydroxides under different chemical and electrochemical conditions. Observations of the energy shift at metal-K edges indicate metal oxidation changes in CoFeOxHy are chemically triggered and potential-driven prior to the OER onset. This contrasts with CoNiOxHy and NiFeOxHy, where metal oxidation changes mainly coincide with the OER. After the activation, the Co and Fe oxidation are relatively equal and synchronized in CoFeOxHy. Conversely, for NiFeOxHy and CoNiOxHy, Ni oxidation outweighs Fe oxidation and Co outweighs Ni oxidation, respectively. These findings highlight the functional roles of iron group metals in different bimetallic hydroxides and <a name="_Hlk194910385"></a>correlate their dynamic and interactive oxidation changes to their dynamic structural transformation and OER performance.  application/vnd.openxmlformats-officedocument.spreadsheetml.sheet text/markdown https://doi.org/10.24435/materialscloud:cw-0j oai:materialscloud.org:vpcvf-aeb90 mcid:2025.106 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:8q-yd info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Operando hXAS characterization bimetallic hydroxides oxygen evolution reaction interactive metal oxidation dynamic metal oxidation Tracking the dynamic and interactive metal oxidation changes in CoFe, CoNi, and NiFe bimetallic hydroxides for electrocatalytic oxygen evolution info:eu-repo/semantics/other

oai:materialscloud.org:f8k8b-6p870 2026-01-07T18:50:14Z community-mcarchive openaire_data

Carta, Alberto Carta, Alberto Ederer, Claude Panda, Anwesha 2026-01-07 This dataset provides all the computational data required to reproduce the results and figures from the associated paper which investigates the critical role of ligand p states in the Mott state of transition metal oxides. The collection includes both cRPA and DFT+DMFT calculations to demonstrate that focusing solely on transition metal d states often fails to produce correct insulating behavior in DFT+DMFT. Composed of $LaTiO_3$, $LaVO_3$, and various rare earth nickelates, the dataset shows that applying corrections to the oxygen p orbitals is essential for achieving quantitative accuracy in the DFT+DMFT framework. application/zip text/markdown https://doi.org/10.24435/materialscloud:kp-70 oai:materialscloud.org:f8k8b-6p870 mcid:2026.9 eng Materials Cloud https://arxiv.org/abs/2502.17229 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:3e-yr info:eu-repo/semantics/openAccess MIT License https://opensource.org/licenses/MIT condensed matter physics dft dmft Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT info:eu-repo/semantics/other

oai:materialscloud.org:2549 2025-05-21T15:57:02Z community-mcarchive openaire_data

Mohajer, Behrang Park, Chul B. Bussmann, Markus Mohajer, Behrang Park, Chul B. Bussmann, Markus 2025-05-21 This study presents a computational model to enhance the spunbonding drafter's performance. The existing design exhibits a significant risk of fiber breakage. To address this issue, an OpenFOAM computational fluid dynamics (CFD) solver is employed to simulate the airflow over the base geometry and its modified configurations following various design alterations. The collected data are analyzed for predefined optimization objectives: (a) maximize shear drag and thus draw on the filaments, (b) achieve maximum drawing uniformity, and (c) minimize the pressurized air consumption rate. These goals are set to produce more uniform filaments, reduce the breakage risk, and improve energy efficiency. We vary seven design parameters, ran many CFD simulations, and recommend a few enhancements for a drafter based on those. We identify a "braking effect" on the filaments and find that geometry significantly affects the internal airflow and, thus, the drawing process. Based on our findings, we propose widening the drafter, linearly diverging the walls at the lower section, linearly converging the walls at half of the upper section, and introducing an extensible length for drawing precision control. text/markdown application/zip https://doi.org/10.24435/materialscloud:54-2z oai:materialscloud.org:2549 mcid:2025.79 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:x1-d9 info:eu-repo/semantics/openAccess MIT License https://opensource.org/licenses/MIT spunbonding drafter drawing polymer OpenFOAM CFD Shear drag uniformity Computational optimization of a drafter for spunbonding polymeric filaments info:eu-repo/semantics/other

oai:materialscloud.org:1776 2023-06-02T15:03:44Z community-mcarchive openaire_data

Louca, Charalambos Genco, Armando I. Tartakovskii, Alexander Louca, Charalambos Genco, Armando Chiavazzo, Salvatore P. Lyons, Thomas Randerson, Sam Trovatello, Chiara Claronino, Peter Jayaprakash, Rahul Hu, Xuerong Howarth, James Watanabe, Kenji Taniguchi, Takashi Dal Conte, Stefano Gorbachev, Roman G. Lidzey, David Cerullo, Giulio Kyriienko, Oleksandr I. Tartakovskii, Alexander 2023-06-02 Nonlinear interactions between excitons strongly coupled to light are key for accessing quantum many-body phenomena in polariton systems. Atomically-thin two-dimensional semiconductors provide an attractive platform for strong light-matter coupling owing to many controllable excitonic degrees of freedom. Among these, the recently emerged exciton hybridization opens access to unexplored excitonic species, with a promise of enhanced interactions. Here, we employ hybridized interlayer excitons (hIX) in bilayer MoS₂ to achieve highly nonlinear excitonic and polaritonic effects. Such interlayer excitons possess an out-of-plane electric dipole as well as an unusually large oscillator strength allowing observation of dipolar polaritons (dipolaritons) in bilayers in optical microcavities. Compared to excitons and polaritons in MoS₂ monolayers, both hIX and dipolaritons exhibit approximately 8 times higher nonlinearity, which is further strongly enhanced when hIX and intralayer excitons, sharing the same valence band, are excited simultaneously. This provides access to an unusual nonlinear regime which we describe theoretically as a mixed effect of Pauli exclusion and exciton-exciton interactions enabled through charge tunnelling. The presented insight into many-body interactions provides new tools for accessing few-polariton quantum correlations. application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/vnd.openxmlformats-officedocument.spreadsheetml.sheet text/markdown https://doi.org/10.24435/materialscloud:xm-bm oai:materialscloud.org:1776 mcid:2023.88 eng Materials Cloud https://doi.org/10.48550/arXiv.2204.00485 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:d2-ta info:eu-repo/semantics/openAccess Materials Cloud non-exclusive license to distribute v1.0 https://www.materialscloud.org/licenses/nonexclusive-distrib/1.0 2D materials Experimental Exciton-polaritons H2020 RCUK Marie Curie Fellowship Interspecies exciton interactions lead to enhanced nonlinearity of dipolar excitons and polaritons in MoS₂ bilayers info:eu-repo/semantics/other

oai:materialscloud.org:495 2020-08-16T19:44:13Z community-mcarchive openaire_data

Ghorbanfekr, Hossein Ghorbanfekr, Hossein Behler, ‪Jörg M. Peeters, François 2020-08-16 Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 Å confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 Å, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water−solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. text/markdown application/zip application/zip https://doi.org/10.24435/materialscloud:m7-09 oai:materialscloud.org:495 mcid:2020.95 eng Materials Cloud https://doi.org/10.1021/acs.jpclett.0c01739 https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c01739 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:ag-t9 info:eu-repo/semantics/openAccess GNU General Public License v3.0 only https://www.gnu.org/licenses/gpl-3.0-standalone.html Nanoconfined water Two dimensional membranes Molecular dynamics simulations Neural network potentials Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations info:eu-repo/semantics/other

oai:materialscloud.org:397 2020-05-28T11:57:37Z community-mcarchive openaire_data

Linscott, Edward Linscott, Edward Cole, Daniel Hine, Nicholas Payne, Michael Weber, Cédric 2020-05-28 We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlated electronic behavior while simultaneously including the effects of the environment, making it ideally suited for studying complex and heterogeneous systems that contain transition metals and lanthanides, such as metalloproteins. We systematically introduce the necessary formalism, which must account for the non-orthogonal basis set used by ONETEP. In order to demonstrate the capabilities of this code, we apply it to carbon monoxide-ligated iron porphyrin and explore the distinctly quantum-mechanical character of the iron 3d electrons during the process of photodissociation. This archive record contains example input and output files for the DFT, DFT+U, and DFT+DMFT calculations presented in the associated journal article. text/markdown application/gzip text/markdown https://doi.org/10.24435/materialscloud:21-ct oai:materialscloud.org:397 mcid:2020.53 eng Materials Cloud https://doi.org/10.1021/acs.jctc.0c00162 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:3t-1w info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode dynamical mean field theory density functional theory linear-scaling DFT ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory info:eu-repo/semantics/other

oai:materialscloud.org:813 2021-04-09T09:51:53Z community-mcarchive openaire_data

Crepaldi, Alberto Sterzi, Andrea Crepaldi, Alberto Cilento, Federico Manzoni, Giulia Frantzeskakis, Emmanouil Zacchigna, Michele van Heumen, Erik Huang, Yingkai Golden, Mark S. Parmigiani, Fulvio 2021-04-09 This record contains the experimental results of the first ultrafast spectroscopic investigation of the electronic properties of SmB6, proposed to realize a Kondo topological insulator. We employ a multi-temperature model to extract the electron-phonon coupling constant in the range 0.13-0.04, within the assumption of a strong coupling to the optical phonon modes in the range 10-19 meV. application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:2b-ht oai:materialscloud.org:813 mcid:2021.56 eng Materials Cloud https://doi.org/10.1103/PhysRevB.94.081111 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:qf-yq info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Electronic bands Electron-phonon coupling Kondo system Experimental SNSF SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy info:eu-repo/semantics/other

oai:materialscloud.org:vz6hg-tvd13 2026-04-13T14:05:27Z community-mcarchive openaire_data

Bonacci, Miki Bonacci, Miki Schüler, Michael Colonna, Nicola Marzari, Nicola 2026-04-13 Germanium–silicon–germanium (Ge/SixGe1-x) heterostructures have emerged as a prominent platform for high-mobility electronic devices and hole-spin–based quantum technologies. In this work, we present an ab initio study of strained germanium, demonstrating that biaxial compressive strain in a Ge quantum well strongly alters the valence-band structure. Specifically, the strain lifts the heavy-hole/light-hole degeneracy and modifies the effective masses (significantly enhances hole mobility). Our findings offer a comprehensive theoretical description of the combined effects of strain and quantum confinement on the valence bands of Ge quantum wells, providing a solid foundation for predictive modeling of Ge-based high-mobility electronics and hole-spin qubits. application/zip text/plain application/json text/x-python application/octet-stream text/x-python text/plain https://doi.org/10.24435/materialscloud:yg-hd oai:materialscloud.org:vz6hg-tvd13 mcid:2026.75 eng Materials Cloud https://doi.org/10.48550/arXiv.2603.18753 https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/vz6hg-tvd13/files/export_eos_Ge.aiida/content https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:93-t0 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT Wannier interpolation Wannier90 Quantum ESPRESSO Strained Germanium tight-binding quantum confinement AiiDA Ab initio study of strain and quantum confinement shaping the valence-band structure of Ge quantum wells info:eu-repo/semantics/other

oai:materialscloud.org:mnv5a-gcq37 2026-04-28T13:44:19Z community-mcarchive openaire_data

Lin, Changpeng Xu, Ben Lin, Changpeng Han, Jian Xu, Ben Marzari, Nicola 2026-04-28 Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current approaches to derive the interatomic force constants (IFCs) of lattice potential become challenging and sometimes infeasible when going beyond third-order anharmonicity, due to the combinatorial explosion in the number of higher-order IFCs. In this work, we present a robust and user-friendly program, Pheasy, which reliably reconstructs the prescribed potential energy surface of crystalline solids via a Taylor expansion of arbitrarily high order. Given force-displacement datasets, the program enables an efficient and accurate extraction of IFCs using advanced machine-learning algorithms, and further calculates a wide range of harmonic and anharmonic phonon related properties. We show in three prototypical examples how the obtained IFCs have been successfully applied to study anharmonic lattice dynamics and thermal transport. Through these detailed benchmarks, we have also identified the optimal approach for IFC extractions and offered general guidelines for high-fidelity lattice-dynamical simulations, addressing the large uncertainties in the IFCs extracted from existing various schemes. Overall, the Pheasy project aims to create a phonon code ecosystem that connects diverse phonon simulation platforms and offers access to the broad research community. This dataset contains essential data for reproducing the main results of this work. It includes optimized crystal structures, pseudopotentials, as well as displaced supercell configurations, and the corresponding interatomic forces from DFT calculations for extracting interatomic force constants. application/zip text/plain https://doi.org/10.24435/materialscloud:8b-q1 oai:materialscloud.org:mnv5a-gcq37 mcid:2026.91 eng Materials Cloud https://doi.org/10.48550/arXiv.2508.01020 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:90-4h info:eu-repo/semantics/openAccess Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode phonons lattice dynamics anharmonicity thermal conductivity SNSF First-principles phonon physics using the Pheasy code info:eu-repo/semantics/other .eJwlzNmKgzAUANB_uc8yJKlbfJtSYhlwqHaMjS8lmGjFuOBSpaX_PoWeDzhPmLRWEKAv6vm7ne1j6rvIc1zPgkFWGgJiQbPKsZogeEKrZ6nkLE-jLusNAuhlfVUFvCyYirE35lq_M2ChWQTZcB7yUhC6qJDbilGsMtMcLgznlx8nzpwmaTkSpNqzltrRI0YCDyJN01k0qSNMImLE-uhYfH-4f8stjzPOS3lg54Sxe9QNq-KG_5LbVnR8D69_FUpB4Q.amVPhg.OqzEs9BZRPKzX4X21AFMW4Yfwpk