Total relevant papers: 4
Paper selection prompt and criteria at the bottom
Table of contents with paper titles:
Scalable Neural Quantum State based Kernel Polynomial Method for Optical Properties from the First Principle Authors: Wei Liu, Rui-Hao Bi, Wenjie Dou
Tunability of Robust Exciton-Trion Polaritons in Atomically Thin WS2 Monolayers Authors: Xuguang Cao, Debao Zhang, Ji Zhou, Wanggui Ye, Changcheng Zheng, Kenji Watanabe, Takashi Taniguchi, Jiqiang Ning, Shijie Xu
Roadmap on Advancements of the FHI-aims Software Package Authors: Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush, Alberto Ambrosetti, Viktor Atalla, Alexej Bagrets, Jörg Behler, Daniel Berger, Björn Bieniek, Jonas Björk, Volker Blum, Saeed Bohloul, Connor L. Box, Nicholas Boyer, Danilo Simoes Brambila, Gabriel A. Bramley, Kyle R. Bryenton, María Camarasa-Gómez, Christian Carbogno, Fabio Caruso, Sucismita Chutia, Michele Ceriotti, Gábor Csányi, William Dawson, Francisco A. Delesma, Fabio Della Sala, Bernard Delley, Robert A. DiStasio Jr., Maria Dragoumi, Sander Driessen, Marc Dvorak, Simon Erker, Ferdinand Evers, Eduardo Fabiano, Matthew R. Farrow, Florian Fiebig, Jakob Filser, Lucas Foppa, Lukas Gallandi, Alberto Garcia, Ralf Gehrke, Simiam Ghan, Luca M. Ghiringhelli, Mark Glass, Stefan Goedecker, Dorothea Golze, Matthias Gramzow, James A. Green, Andrea Grisafi, Andreas Grüneis, Jan Günzl, Stefan Gutzeit, Samuel J. Hall, Felix Hanke, Ville Havu, Xingtao He, Joscha Hekele, Olle Hellman, Uthpala Herath, Jan Hermann, Daniel Hernangómez-Pérez, Oliver T. Hofmann, Johannes Hoja, Simon Hollweger, Lukas Hörmann, Ben Hourahine, Wei Bin How, William P. Huhn, Marcel Hülsberg, Timo Jacob, Sara Panahian Jand, Hong Jiang, Erin R. Johnson, Werner Jürgens, J. Matthias Kahk, Yosuke Kanai, Kisung Kang, Petr Karpov, Elisabeth Keller, Roman Kempt, Danish Khan, Matthias Kick, Benedikt P. Klein, Jan Kloppenburg, Alexander Knoll, Florian Knoop, Franz Knuth, Simone S. Köcher, Jannis Kockläuner, Sebastian Kokott, Thomas Körzdörfer, Hagen-Henrik Kowalski, Peter Kratzer, Pavel Kůs, Raul Laasner, Bruno Lang, Björn Lange, Marcel F. Langer, Ask Hjorth Larsen, Hermann Lederer, Susi Lehtola, Maja-Olivia Lenz-Himmer, Moritz Leucke, Sergey Levchenko, Alan Lewis, O. Anatole von Lilienfeld, Konstantin Lion, Werner Lipsunen, Johannes Lischner, Yair Litman, Chi Liu, Qing-Long Liu, Andrew J. Logsdail, Michael Lorke, Zekun Lou, Iuliia Mandzhieva, Andreas Marek, Johannes T. Margraf, Reinhard J. Maurer, Tobias Melson, Florian Merz, Jörg Meyer, Georg S. Michelitsch, Teruyasu Mizoguchi, Evgeny Moerman, Dylan Morgan, Jack Morgenstein, Jonathan Moussa, Akhil S. Nair, Lydia Nemec, Harald Oberhofer, Alberto Otero-de-la-Roza, Ramón L. Panadés-Barrueta, Thanush Patlolla, Mariia Pogodaeva, Alexander Pöppl, Alastair J. A. Price, Thomas A. R. Purcell, Jingkai Quan, Nathaniel Raimbault, Markus Rampp, Karsten Rasim, Ronald Redmer, Xinguo Ren, Karsten Reuter, Norina A. Richter, Stefan Ringe, Patrick Rinke, Simon P. Rittmeyer, Herzain I. Rivera-Arrieta, Matti Ropo, Mariana Rossi, Victor Ruiz, Nikita Rybin, Andrea Sanfilippo, Matthias Scheffler, Christoph Scheurer, Christoph Schober, Franziska Schubert, Tonghao Shen, Christopher Shepard, Honghui Shang, Kiyou Shibata, Andrei Sobolev, Ruyi Song, Aloysius Soon, Daniel T. Speckhard, Pavel V. Stishenko, Muhammad Tahir, Izumi Takahara, Jun Tang, Zechen Tang, Thomas Theis, Franziska Theiss, Alexandre Tkatchenko, Milica Todorović, George Trenins, Oliver T. Unke, Álvaro Vázquez-Mayagoitia, Oscar van Vuren, Daniel Waldschmidt, Han Wang, Yanyong Wang, Jürgen Wieferink, Jan Wilhelm, Scott Woodley, Jianhang Xu, Yong Xu, Yi Yao, Yingyu Yao, Mina Yoon, Victor Wen-zhe Yu, Zhenkun Yuan, Marios Zacharias, Igor Ying Zhang, Min-Ye Zhang, Wentao Zhang, Rundong Zhao, Shuo Zhao, Ruiyi Zhou, Yuanyuan Zhou, Tong Zhu
Analytical gradients of random-phase approximation plus corrections from renormalized single excitations Authors: Muhammad N. Tahir, Honghui Shang, Xinguo Ren
ArXiv ID: 2506.07430 Authors: Wei Liu, Rui-Hao Bi, Wenjie Dou
Abstract: Variational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving excited states remains challenging. In this work, we present a neural-network-based variational quantum Monte Carlo approach for ab-initio absorption spectra. We leverage parallel batch autoregressive sampling and GPU-supported local energy parallelism to efficiently compute ground states of complex systems. By integrating neural quantum ground states with the kernel polynomial method, our approach accurately calculates absorption spectra for large molecules with over 50 electrons, achieving FCI-level precision. The proposed algorithm demonstrates superior scalability and reduced runtime compared to FCI, marking a significant step forward in optical property calculations for large-scale quantum systems.
Comment: Matches criterion 2: calculation of excited state energy and photon-absorption spectrum. Relevance: 8 Novelty: 7
ArXiv ID: 2506.07030 Authors: Xuguang Cao, Debao Zhang, Ji Zhou, Wanggui Ye, Changcheng Zheng, Kenji Watanabe, Takashi Taniguchi, Jiqiang Ning, Shijie Xu
Abstract: Herein, we present an experimental demonstration of the robust exciton-trion polaritons (ETPs) by measuring and simulating the resonance reflectance spectra of various configurational WS2 monolayers with different dielectric screenings. Moreover, the oscillator strength and decoherent behavior of such hybrid ETPs can be tuned via utilizing dielectric screening effect. The effect is attributed to the regulation of the Coulomb coupling between excitons and trions by changing the surrounding dielectric constant. The demonstration and tunability of the robust ETPs offers a novel pathway for researching novel phases of quantum matter in a quantum many-body physics regime.
Comment: Matches criterion 2: calculation of excited state energy and photon-absorption spectrum based on Bethe-Salpeter equation. Relevance: 8 Novelty: 7
ArXiv ID: 2505.00125 Authors: Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush, Alberto Ambrosetti, Viktor Atalla, Alexej Bagrets, Jörg Behler, Daniel Berger, Björn Bieniek, Jonas Björk, Volker Blum, Saeed Bohloul, Connor L. Box, Nicholas Boyer, Danilo Simoes Brambila, Gabriel A. Bramley, Kyle R. Bryenton, María Camarasa-Gómez, Christian Carbogno, Fabio Caruso, Sucismita Chutia, Michele Ceriotti, Gábor Csányi, William Dawson, Francisco A. Delesma, Fabio Della Sala, Bernard Delley, Robert A. DiStasio Jr., Maria Dragoumi, Sander Driessen, Marc Dvorak, Simon Erker, Ferdinand Evers, Eduardo Fabiano, Matthew R. Farrow, Florian Fiebig, Jakob Filser, Lucas Foppa, Lukas Gallandi, Alberto Garcia, Ralf Gehrke, Simiam Ghan, Luca M. Ghiringhelli, Mark Glass, Stefan Goedecker, Dorothea Golze, Matthias Gramzow, James A. Green, Andrea Grisafi, Andreas Grüneis, Jan Günzl, Stefan Gutzeit, Samuel J. Hall, Felix Hanke, Ville Havu, Xingtao He, Joscha Hekele, Olle Hellman, Uthpala Herath, Jan Hermann, Daniel Hernangómez-Pérez, Oliver T. Hofmann, Johannes Hoja, Simon Hollweger, Lukas Hörmann, Ben Hourahine, Wei Bin How, William P. Huhn, Marcel Hülsberg, Timo Jacob, Sara Panahian Jand, Hong Jiang, Erin R. Johnson, Werner Jürgens, J. Matthias Kahk, Yosuke Kanai, Kisung Kang, Petr Karpov, Elisabeth Keller, Roman Kempt, Danish Khan, Matthias Kick, Benedikt P. Klein, Jan Kloppenburg, Alexander Knoll, Florian Knoop, Franz Knuth, Simone S. Köcher, Jannis Kockläuner, Sebastian Kokott, Thomas Körzdörfer, Hagen-Henrik Kowalski, Peter Kratzer, Pavel Kůs, Raul Laasner, Bruno Lang, Björn Lange, Marcel F. Langer, Ask Hjorth Larsen, Hermann Lederer, Susi Lehtola, Maja-Olivia Lenz-Himmer, Moritz Leucke, Sergey Levchenko, Alan Lewis, O. Anatole von Lilienfeld, Konstantin Lion, Werner Lipsunen, Johannes Lischner, Yair Litman, Chi Liu, Qing-Long Liu, Andrew J. Logsdail, Michael Lorke, Zekun Lou, Iuliia Mandzhieva, Andreas Marek, Johannes T. Margraf, Reinhard J. Maurer, Tobias Melson, Florian Merz, Jörg Meyer, Georg S. Michelitsch, Teruyasu Mizoguchi, Evgeny Moerman, Dylan Morgan, Jack Morgenstein, Jonathan Moussa, Akhil S. Nair, Lydia Nemec, Harald Oberhofer, Alberto Otero-de-la-Roza, Ramón L. Panadés-Barrueta, Thanush Patlolla, Mariia Pogodaeva, Alexander Pöppl, Alastair J. A. Price, Thomas A. R. Purcell, Jingkai Quan, Nathaniel Raimbault, Markus Rampp, Karsten Rasim, Ronald Redmer, Xinguo Ren, Karsten Reuter, Norina A. Richter, Stefan Ringe, Patrick Rinke, Simon P. Rittmeyer, Herzain I. Rivera-Arrieta, Matti Ropo, Mariana Rossi, Victor Ruiz, Nikita Rybin, Andrea Sanfilippo, Matthias Scheffler, Christoph Scheurer, Christoph Schober, Franziska Schubert, Tonghao Shen, Christopher Shepard, Honghui Shang, Kiyou Shibata, Andrei Sobolev, Ruyi Song, Aloysius Soon, Daniel T. Speckhard, Pavel V. Stishenko, Muhammad Tahir, Izumi Takahara, Jun Tang, Zechen Tang, Thomas Theis, Franziska Theiss, Alexandre Tkatchenko, Milica Todorović, George Trenins, Oliver T. Unke, Álvaro Vázquez-Mayagoitia, Oscar van Vuren, Daniel Waldschmidt, Han Wang, Yanyong Wang, Jürgen Wieferink, Jan Wilhelm, Scott Woodley, Jianhang Xu, Yong Xu, Yi Yao, Yingyu Yao, Mina Yoon, Victor Wen-zhe Yu, Zhenkun Yuan, Marios Zacharias, Igor Ying Zhang, Min-Ye Zhang, Wentao Zhang, Rundong Zhao, Shuo Zhao, Ruiyi Zhou, Yuanyuan Zhou, Tong Zhu
Abstract: Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any level that follows. The software package FHI-aims has proven to be a game changer for accurate free-energy calculations because of its scalability, numerical precision, and its efficient handling of density functional theory (DFT) with hybrid functionals and van der Waals interactions. It treats molecules, clusters, and extended systems (solids and liquids) on an equal footing. Besides DFT, FHI-aims also includes quantum-chemistry methods, descriptions for excited states and vibrations, and calculations of various types of transport. Recent advancements address the integration of FHI-aims into an increasing number of workflows and various artificial intelligence (AI) methods. This Roadmap describes the state-of-the-art of FHI-aims and advancements that are currently ongoing or planned.
Comment: Author match
ArXiv ID: 2505.07357 Authors: Muhammad N. Tahir, Honghui Shang, Xinguo Ren
Abstract: The random-phase approximation (RPA) formulated within the adiabatic connection fluctuation-dissipation framework is a powerful approach to compute the ground-state energies and properties of molecules and materials. Its overall underbinding behavior can be effectively mitigated by a simple correction term, called renormalized single excitation (rSE) correction. Analytical gradient calculations of the RPA energy have become increasingly available, enabling structural relaxations and even molecular dynamics at the RPA level. However, such calculations at the RPA+rSE level have not been reported, due to the lack of the rSE analytical gradient. Here, we present the first formulation and implementation of the analytical gradients of the rSE energy with respect to the nuclear coordinates within an atomic-orbital basis set framework, which allows us to assess the performance of RPA+rSE in determining the molecular geometries and energetics. It is found that the slight overestimation behavior of RPA for small covalently bonded molecules is strengthened by rSE, while such behavior for molecules bonded with purely dispersion interactions is corrected. We further applied the approach to the water clusters, and found that the energy difference between the low-energy isomers of water hexamers is almost unchanged when going from RPA to RPA+rSE geometries. For the bigger WATER27 test set, using the RPA+rSE geometries instead of the RPA ones leads to a slight reduction of the mean absolute error of RPA+rSE from 0.91 kcal/mol to 0.70 kcal/mol, at the complete basis set.
Comment: 1: Correlation method such as RPA (random phase approximation). Relevance: 5 Novelty: 6
In suggesting papers to your friend, remember that he enjoys papers on new methodology, rather than just benchmark or convergence test. Most importantly, he is very interested in theory of BSE (Bethe-Salpeter equation) which can describe excitation process, so list BSE papers in priority.