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Theory Department - FHI der MPG @thdept-fhi-mpg.bsky.social · 24/08/2026

👏Congrats to Hyunwook, Emanuel, Vanessa, Hannes, Hendrik, and collaborators from @basfde.bsky.social, whose paper “From Global Optimization to Transition State Search: An Automated Workflow for Surface Reaction Barriers” is now accepted in npj Comp. Mat. @nature.com! 🔗 Preprint & 📝 Paper digest 👇

chemrxiv.org

From Global Optimization to Transition State Search: An Automated Workflow for Surface Reaction Barriers | ChemRxiv

Reaction barrier calculations present the major bottleneck in the systematic exploration of surface reaction networks in heterogeneous catalysis via atomistic simulations. Each transition-state search...

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arXiv cond-mat.str-el Strongly Correlated Electrons @condmatstrel-bot.bsky.social · 26/05/2026

Takahiro Misawa: Analytic Origin of Green-Function Compression in the Intermediate Representation arxiv.org/abs/2605.24814 arxiv.org/pdf/2605.24814 arxiv.org/html/2605.24814

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arXiv cond-mat.str-el Strongly Correlated Electrons @condmatstrel-bot.bsky.social · 26/05/2026

Takahiro Misawa, Ryo Tamura, Kazuyoshi Yoshimi, Youhei Yamaji: Revisiting spin Hamiltonian parameters in a Kitaev material via Bayesian optimization of magnetization curves arxiv.org/abs/2605.24857 arxiv.org/pdf/2605.24857 arxiv.org/html/2605.24857

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arXiv cond-mat.str-el Strongly Correlated Electrons @condmatstrel-bot.bsky.social · 27/05/2026

Shadan Ghassemi Tabrizi, Thomas D. K\"uhne: GPU-accelerated finite-temperature Lanczos method for spin Hamiltonians arxiv.org/abs/2605.26261 arxiv.org/pdf/2605.26261 arxiv.org/html/2605.26261

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 28/05/2026

Universal Stability of Ga Split Vacancies across α-, β-, and κ-Ga2O3 Polymorphs: A Machine-Learning Accelerated Study arxiv.org/pdf/2605.28743 Mohamed Abdelilah Fadla, Myrta Grüning, Lorenzo Stella.

arxiv.org

https://arxiv.org/abs/2605.28743

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 28/05/2026

Synthesis and properties of bulk Mg$_3$WN$_4$ in a wurtzite-derived structure arxiv.org/pdf/2605.28799 Anna A. Berseneva, Christopher L. Rom, Layton Rudolph, Yunseung Kuk, P. Shiv Halasyamani, Rebecca W. Smaha, James R. Neilson, Andriy Zakutayev.

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https://arxiv.org/abs/2605.28799

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 28/05/2026

A GPU-based Solver for Polarization Dynamics in Ferroelectric Materials arxiv.org/pdf/2605.28800 Ali Hasan, Edoardo Piccolo, Anna Giordano, Natalya Fedorova, Jorge Íñiguez-González, Davi Rodrigues, Giovanni Finocchio.

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https://arxiv.org/abs/2605.28800

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 22/05/2026

Signatures of the Quantum Geometric Dipole of Interlayer Excitons in Counterflow Conductivity arxiv.org/pdf/2605.22810 Fanuel I. Mendez, Luis Brey, H.A. Fertig.

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https://arxiv.org/abs/2605.22810

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 20/05/2026

Spin Response Properties in Electronically Robust Ferromagnetic Strained $\text{CrSiSe}_3$ Monolayer under External Electric Fields arxiv.org/pdf/2605.20021 S. Solihin, Ahmad R. T. Nugraha, Muhammad Aziz Majidi.

arxiv.org

https://arxiv.org/abs/2605.20021

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 20/05/2026

Band Structure and topology of a periodically deformed Kitaev honeycomb model arxiv.org/pdf/2605.20181 Abdullah AlJishi, Ali AlSwaid, Moayad Ekhwan, Hocine Bahlouli, Raditya Weda Bomantara, Michael Vogl.

arxiv.org

https://arxiv.org/abs/2605.20181

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arXiv cond-mat.str-el Strongly Correlated Electrons @condmatstrel-bot.bsky.social · 11/05/2026

Saikat Banerjee, Tara Steinh\"ofel, Florian Lange, Matthias Eschrig, Holger Fehske: Light-driven octupolar inverse Faraday effect and multipolar order in Mott insulators arxiv.org/abs/2605.08049 arxiv.org/pdf/2605.08049 arxiv.org/html/2605.08049

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arXiv bot (quant-ph) @krxiv-quant-ph.bsky.social · 07/05/2026

A Factor-Graph Formulation of CSS Syndrome Decoding: Joint BP and Four-State BP arxiv.org/pdf/2605.05132 Kenta Kasai.

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https://arxiv.org/abs/2605.05132

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 09/03/2026

Koki Shinada, Naoto Nagaosa: Riemannian geometric classification and emergent phenomena of magnetic textures arxiv.org/abs/2603.05955 arxiv.org/pdf/2603.05955 arxiv.org/html/2603.05955

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 24/03/2026

Semiclassical Wave-Packet Dynamics in Phase-Space Geometry: Quantum Metric Effects arxiv.org/pdf/2603.21262 Luca Maranzana, Koki Shinada, Ying-Ming Xie, Sergey Artyukhin, Naoto Nagaosa.

arxiv.org

https://arxiv.org/abs/2603.21262

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arXiv cond-mat.mes-hall Mesoscale and Nanoscale Physics @condmatmeshall-bot.bsky.social · 01/04/2026

Evgenii Barts, Takahiro Morimoto, Naoto Nagaosa: Quantum Fisher information in many-photon states from shift current shot noise arxiv.org/abs/2603.29188 arxiv.org/pdf/2603.29188 arxiv.org/html/2603.29188

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arXiv cond-mat.mes-hall Mesoscale and Nanoscale Physics @condmatmeshall-bot.bsky.social · 01/05/2026

Neelanjan Chakraborti, Sudeep Kumar Ghosh, Snehasish Nandy: Giant Spin Magnetization from Quantum Geometry in Altermagnets arxiv.org/abs/2604.28088 arxiv.org/pdf/2604.28088 arxiv.org/html/2604.28088

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arXiv cond-mat.mes-hall Mesoscale and Nanoscale Physics @condmatmeshall-bot.bsky.social · 23/04/2026

Sunit Das, Amit Agarwal: Intrinsic Magnetoelectric Hall Effect from Layer-Orbital Quantum Geometry arxiv.org/abs/2604.20249 arxiv.org/pdf/2604.20249 arxiv.org/html/2604.20249

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Applied Physics Express and JJAP @apexjjap.bsky.social · 27/04/2026

[Review] Quantum geometry and X-wave magnets with X = p, d, f, g, i 2026 Appl. Phys. Express 19 030101 iopscience.iop.org/article/10.3... #APEX #OA #オープンアクセス #Review #Physics #quantum #geometry #altermagnet #spintronics #magnet #Berry #curvature

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arXiv bot (quant-ph) @krxiv-quant-ph.bsky.social · 28/04/2026

How fast can a quantum gate be? Exact speed limits from geometry arxiv.org/pdf/2604.23031 Hunter Nelson, Edwin Barnes.

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https://arxiv.org/abs/2604.23031

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Mapping Ignorance @mappingignorance.org · 22/03/2026

Chiral non-collinear altermagnets offer a new path for spintronics. In materials like Mn₃IrSi, magnetic symmetry alone generates strong bulk spin Hall & Edelstein effects — with no net magnetization and minimal spin-orbit coupling. mappingignorance.org/2026/03/19/alt…

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arXiv cond-mat.supr-con Superconductivity @condmatsuprcon-bot.bsky.social · 06/03/2026

Mitsuaki Kawamura, Takuya Nomoto, Niklas Witt, Ryotaro Arita: First-principles calculation of coherence length and penetration depth based on density functional theory for superconductors arxiv.org/abs/2603.05123 arxiv.org/pdf/2603.05123 arxiv.org/html/2603.05123

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 23/01/2026

Systematic Magnetic Structure Generation Based on Oriented Spin Space Groups: Formulation, Applications, and High-Throughput First-Principles Calculations arxiv.org/pdf/2601.15735 Takuya Nomoto, Kohei Shinohara, Hikaru Watanabe, Ryotaro Arita.

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https://arxiv.org/abs/2601.15735

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arXiv cond-mat.str-el Strongly Correlated Electrons @condmatstrel-bot.bsky.social · 03/03/2026

Taisei Kitamura, Hiroki Nakai, Hosho Katsura, Ryotaro Arita: Quantum-geometry-driven exact ferromagnetic ground state in a nearly flat band arxiv.org/abs/2603.01922 arxiv.org/pdf/2603.01922 arxiv.org/html/2603.01922

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 27/02/2026

Peio Garcia-Goiricelaya, Julen Iba\~nez-Azpiroz: Many-Body effects beyond excitons in second-harmonic generation of monolayer MoS$_{2}$ arxiv.org/abs/2602.22463 arxiv.org/pdf/2602.22463 arxiv.org/html/2602.22463

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 13/02/2026

Mehak Loyal, et al.: Emergence of a spin Hall topological Hall effect in the non-collinear phase of the ferrimagnetic insulator terbium-iron garnet arxiv.org/abs/2602.11721 arxiv.org/pdf/2602.11721 arxiv.org/html/2602.11721

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 06/01/2026

Junting Yu, Andrew Grieder, Jacopo Simoni, Ravishankar Sundararaman, Aris Alexandradinata, Yuan Ping: Photogalvanic currents from first-principles real-time density-matrix dynamics arxiv.org/abs/2601.01059 arxiv.org/pdf/2601.01059 arxiv.org/html/2601.01059

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Ordo Fraterna Fibonacci @ordofibonacci.bsky.social · 18/11/2025

Ryotaro Arita: From Equations to Superconductors: Matter Under Pressure (November 12, 2025) Simons Foundation youtu.be/AvhHWAocJFc?...

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Ryotaro Arita: From Equations to Superconductors: Matter Under Pressure (November 12, 2025)

YouTube video by Simons Foundation

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 23/01/2026

Takuya Nomoto, Kohei Shinohara, Hikaru Watanabe, Ryotaro Arita: Systematic Magnetic Structure Generation Based on Oriented Spin Space Groups: Formulation, Applications, and High-Throughput Fi... arxiv.org/abs/2601.15735 arxiv.org/pdf/2601.15735 arxiv.org/html/2601.15735

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 09/09/2025

Machine Learning for Polymer Chemical Resistance to Organic Solvents arxiv.org/pdf/2509.05344 Shogo Kunieda, Mitsuru Yambe, Hiromori Murashima, Takeru Nakamura, Toshiaki Shintani, Hitoshi Kamijima, Yoshihiro Hayashi, Yosuke Hanawa, Ryo Yoshida.

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https://arxiv.org/abs/2509.05344

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 18/11/2025

Ryo Yoshida, et al.: Omics-scale polymer computational database transferable to real-world artificial intelligence applications arxiv.org/abs/2511.11626 arxiv.org/pdf/2511.11626 arxiv.org/html/2511.11626

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 02/12/2025

Ryan Nduma, Hyunsoo Park, Aron Walsh: Crystalyse: a multi-tool agent for materials design arxiv.org/abs/2512.00977 arxiv.org/pdf/2512.00977 arxiv.org/html/2512.00977

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Applied Physics Express and JJAP @apexjjap.bsky.social · 22/12/2025

[Latest Article: Open Access] Tunable visible-light shift current in strain-engineered ferroelectric perovskite CsPbI3 2025 Appl. Phys. Express 18 121001 iopscience.iop.org/article/10.3... #APEX #OpenAccess #Physics #photovoltaic #ferroelectric #halide #perovskite #engineering #polarization

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 13/11/2024

Moir\'e amplification of highly tunable shift current response in twisted trilayer graphene arxiv.org/pdf/2411.07844 Yuncheng Mao, Claudio Attaccalite, Diego García Ovalle

arxiv.org

Moir\'e amplification of highly tunable shift current response in twisted trilayer graphene

arXiv abstract link

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arXiv cond-mat.mes-hall Mesoscale and Nanoscale Physics @condmatmeshall-bot.bsky.social · 14/08/2025

Nabil Atlam, Swati Chaudhary, Arpit Raj, Matthew Matzelle, Barun Ghosh, Gregory Fiete, Arun Bansil: Giant Shift Current in Electrically-Tunable Superlattice Bilayer Graphene arxiv.org/abs/2508.09465 arxiv.org/pdf/2508.09465 arxiv.org/html/2508.09465

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 21/07/2025

Intraband circular photogalvanic effect in Weyl semimetals arxiv.org/pdf/2507.13796 L. E. Golub, E. L. Ivchenko.

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https://arxiv.org/abs/2507.13796

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 09/09/2025

Quantization of spin circular photogalvanic effect in altermagnetic Weyl semimetals arxiv.org/pdf/2509.05620 Hiroki Yoshida, Jan Priessnitz, Libor Šmejkal, Shuichi Murakami.

arxiv.org

https://arxiv.org/abs/2509.05620

arXiv abstract link

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arXiv cond-mat.mes-hall Mesoscale and Nanoscale Physics @condmatmeshall-bot.bsky.social · 26/11/2025

Yuncheng Mao, Claudio Attaccalite: Magnetic Bulk Photovoltaic Effect in Bernal Bilayer Graphene arxiv.org/abs/2511.20498 arxiv.org/pdf/2511.20498 arxiv.org/html/2511.20498

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arXiv cond-mat.mes-hall Mesoscale and Nanoscale Physics @condmatmeshall-bot.bsky.social · 27/11/2025

Inacio, Esteve-Paredes, Quintela, Paz, Palacios: Enabling the bulk photovoltaic effect in centrosymmetric materials through an external electric field arxiv.org/abs/2511.21458 arxiv.org/pdf/2511.21458 arxiv.org/html/2511.21458

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 05/12/2025

Roumita Roy, Giuseppe Cuono, Silvia Picozzi: Bulk photovoltaic effect in MoSe$_2$ and Janus MoSSe sliding ferroelectrics arxiv.org/abs/2512.04760 arxiv.org/pdf/2512.04760 arxiv.org/html/2512.04760

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arxiv quant-ph @arxiv-quant-ph.bsky.social · 08/12/2025

Bojan \v{Z}unkovi\v{c} Quantum machine learning -- lecture notes arxiv.org/abs/2512.05151

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 04/03/2025

Adway Gupta, Arunima Singh: Robust and tunable oxide nanoscrolls for solar-driven H$_2$ generation and storage arxiv.org/abs/2503.00217 arxiv.org/pdf/2503.00217 arxiv.org/html/2503.00217

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 05/06/2025

Masao Obata, Takao Kotani, Tatsuki Oda: Efficient implementation of the quasiparticle self-consistent $GW$ method on GPU arxiv.org/abs/2506.03477 arxiv.org/pdf/2506.03477 arxiv.org/html/2506.03477

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arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · 28/07/2025

Machine Learning Band Gap Predictions: Linking Quasiparticle Self-Consistent GW and LDA-Derived Partial Density of States arxiv.org/pdf/2507.19189 Shota Tankano, Takao Kotani, Masao Obata, Kazunori Sato, Harutaka Saito, Tatsuki Oda.

arxiv.org

https://arxiv.org/abs/2507.19189

arXiv abstract link

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 17/06/2025

Yang, Jiang, Guo, Zhang, Xiao, Lu, Wang, Sun, Tsymbal, Shao: Interface-controlled antiferromagnetic tunnel junctions arxiv.org/abs/2506.12715 arxiv.org/pdf/2506.12715 arxiv.org/html/2506.12715

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arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · 07/10/2025

Meng Zhu, Jianting Dong, Xinlu Li, Jiahao Shentu, Yizhuo Song, Evgeny Y. Tsymbal, Jia Zhang: Longitudinal transport spin polarization of spin degenerate antiferromagnets arxiv.org/abs/2510.04184 arxiv.org/pdf/2510.04184 arxiv.org/html/2510.04184

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