Benchmarking semi-empirical quantum chemical methods on liquid water

Authors: Wu, Xin, Elgabarty, Hossam, Alizadeh, Vahideh, Henao, Andres, Zysk, Frederik, Plessl, Christian, Ehlert, Sebastian, Hutter, Jürg, Kühne, Thomas D.

Subject Terms: Physics - Computational Physics, Condensed Matter - Soft Condensed Matter, Condensed Matter - Statistical Mechanics, Physics - Biological Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2503.11867

Simultaneous Spin and Point-Group Adaptation in Exact Diagonalization of Spin Clusters

Authors: Tabrizi, Shadan Ghassemi, Kühne, Thomas D.

Subject Terms: Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/2501.01160

Projective spin adaptation for the exact diagonalization of isotropic spin clusters

Authors: Tabrizi, Shadan Ghassemi, Kühne, Thomas D.

Subject Terms: Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/2408.04601

Analytical solutions of symmetric isotropic spin clusters

Authors: Tabrizi, Shadan Ghassemi, Kühne, Thomas D.

Subject Terms: Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/2405.00214

PECVD and PEALD on polymer substrates (Part II): Understanding and tuning of barrier and membrane properties of thin films

Authors: Arcos, Teresa de los, Awakowicz, Peter, Böke, Marc, Boysen, Nils, Brinkmann, Ralf Peter, Dahlmann, Rainer, Devi, Anjana, Eremin, Denis, Franke, Jonas, Gergs, Tobias, Jenderny, Jonathan, Kemaneci, Efe, Kühne, Thomas D., Kusmierz, Simon, Mussenbrock, Thomas, Rubner, Jens, Trieschmann, Jan, Wessling, Matthias, Xie, Xiaofan, Zanders, David, Zysk, Frederik, Grundmeier, Guido

Subject Terms: Condensed Matter - Soft Condensed Matter, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2306.14797

PECVD and PEALD on polymer substrates (part I): Fundamentals and analysis of plasma activation and thin film growth

Authors: Arcos, Teresa de los, Awakowicz, Peter, Benedikt, Jan, Biskup, Beatrix, Böke, Marc, Boysen, Nils, Buschhaus, Rahel, Dahlmann, Rainer, Devi, Anjana, Gergs, Tobias, Jenderny, Jonathan, von Keudell, Achim, Kühne, Thomas D., Kusmierz, Simon, Müller, Hendrik, Mussenbrock, Thomas, Trieschmann, Jan, Zanders, David, Zysk, Frederik, Grundmeier, Guido

Subject Terms: Condensed Matter - Soft Condensed Matter, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2307.00011

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Authors: Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni

Source: Nat. Rev. Phys. 6, 45 (2024)

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2305.17274

Computing and Compressing Electron Repulsion Integrals on FPGAs

Authors: Wu, Xin, Kenter, Tobias, Schade, Robert, Kühne, Thomas D., Plessl, Christian

Subject Terms: Computer Science - Hardware Architecture, Computer Science - Distributed, Parallel, and Cluster Computing, Computer Science - Performance, Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2303.13632

Simulations of Disordered Matter in 3D with the Morphological Autoregressive Protocol (MAP) and Convolutional Neural Networks

Authors: Madanchi, Ata, Kilgour, Michael, Zysk, Frederik, Kühne, Thomas D., Simine, Lena

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Disordered Systems and Neural Networks, Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/2301.04277

Roadmap on Electronic Structure Codes in the Exascale Era

Authors: Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2209.12747

CP2K on the road to exascale

Authors: Kühne, Thomas D., Plessl, Christian, Schade, Robert, Schütt, Ole

Subject Terms: Condensed Matter - Materials Science, Computer Science - Performance

Access URL: http://arxiv.org/abs/2205.14741

Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics

Authors: Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Kühne, Thomas D., Plessl, Christian

Subject Terms: Physics - Computational Physics, Condensed Matter - Materials Science, Physics - Chemical Physics, Quantitative Biology - Quantitative Methods

Access URL: http://arxiv.org/abs/2205.12182

Nuclear quantum effects on the vibrational dynamics of the water-air interface

Authors: Ojha, Deepak, Henao, Andrés, Zysk, Frederik, Kühne, Thomas D.

Subject Terms: Physics - Chemical Physics, Condensed Matter - Soft Condensed Matter, Condensed Matter - Statistical Mechanics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2202.09592

Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers

Authors: Schade, Robert, Bauer, Carsten, Tamoev, Konstantin, Mazur, Lukas, Plessl, Christian, Kühne, Thomas D.

Subject Terms: Quantum Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2202.02417

Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms

Authors: Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Schütt, Ole, Lazzaro, Alfio, Pabst, Hans, Mohr, Stephan, Hutter, Jürg, Kühne, Thomas D., Plessl, Christian

Subject Terms: Physics - Computational Physics, Computer Science - Distributed, Parallel, and Cluster Computing

Access URL: http://arxiv.org/abs/2104.08245

Mixed-valence compounds as polarizing agents for Overhauser dynamic nuclear polarization in solids

Authors: Gurinov, Andrei, Sieland, Benedikt, Kuzhelev, Andrei, Elgabarty, Hossam, Kühne, Thomas D, Prisner, Thomas, Paradies, Jan, Baldus, Marc, Ivanov, Konstantin L, Pylaeva, Svetlana

Subject Terms: Condensed Matter - Other Condensed Matter

Access URL: http://arxiv.org/abs/2103.00997

An automated approach for developing neural network interatomic potentials with FLAME

Authors: Mirhosseini, Hossein, Tahmasbi, Hossein, Kuchana, Sai Ram, Ghasemi, S. Alireza, Kühne, Thomas D.

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2102.04085

Equation of state of atomic solid hydrogen by stochastic many-body wave function methods

Authors: Azadi, Sam, Booth, George H., Kühne, Thomas D.

Source: J. Chem. Phys. Vol. 153, Issue 20 (2020)

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Other Condensed Matter, Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2009.00709

Disordered Crystals from First Principles II: Transport Coefficients

Authors: Kühne, Thomas D., Heske, Julian, Prodan, Emil

Source: Annals of Physics 421, 168290 (2020)

Subject Terms: Physics - Computational Physics, Condensed Matter - Disordered Systems and Neural Networks

Access URL: http://arxiv.org/abs/2007.01226

'On-the-fly' calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface

Authors: Ojha, Deepak, Kühne, Thomas D

Subject Terms: Physics - Chemical Physics, Condensed Matter - Soft Condensed Matter

Access URL: http://arxiv.org/abs/2006.14557