{ "types" : { "Bookmark" : { "pluralLabel" : "Bookmarks" }, "Publication" : { "pluralLabel" : "Publications" }, "GoldStandardPublication" : { "pluralLabel" : "GoldStandardPublications" }, "GoldStandardBookmark" : { "pluralLabel" : "GoldStandardBookmarks" }, "Tag" : { "pluralLabel" : "Tags" }, "User" : { "pluralLabel" : "Users" }, "Group" : { "pluralLabel" : "Groups" }, "Sphere" : { "pluralLabel" : "Spheres" } }, "properties" : { "count" : { "valueType" : "number" }, "date" : { "valueType" : "date" }, "changeDate" : { "valueType" : "date" }, "url" : { "valueType" : "url" }, "id" : { "valueType" : "url" }, "tags" : { "valueType" : "item" }, "user" : { "valueType" : "item" } }, "items" : [ { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2092846c63dd93a995bc518498e3282ce/simtechpuma", "tags" : [ "EXC2075","PN8","PN8-3","misc" ], "intraHash" : "092846c63dd93a995bc518498e3282ce", "interHash" : "ba34e41c75ec5ddd320cf4594272c194", "label" : "Quantum vs. classical: A comprehensive benchmark study for predicting time series with variational quantum machine learning", "user" : "simtechpuma", "description" : "", "date" : "2026-02-16 15:04:58", "changeDate" : "2026-02-16 15:04:58", "count" : 5, "pub-type": "article", "journal": "Machine Learning: Science and Technology", "year": "2026", "url": "https://doi.org/10.1088/2632-2153/ae365f", "author": [ "Tobias Fellner","David Kreplin","Samuel Tovey","Christian Holm" ], "authors": [ {"first" : "Tobias", "last" : "Fellner"}, {"first" : "David", "last" : "Kreplin"}, {"first" : "Samuel", "last" : "Tovey"}, {"first" : "Christian", "last" : "Holm"} ], "abstract": "Variational quantum machine learning algorithms have been proposed as promising tools for time series prediction, with the potential to handle complex sequential data more effectively than classical approaches. However, their practical advantage over established classical methods remains uncertain. In this work, we present a comprehensive benchmark study comparing a range of variational quantum algorithms and classical machine learning models for time series forecasting. We evaluate their predictive performance on three chaotic systems across 27 time series prediction tasks of varying complexity, and ensure a fair comparison through extensive hyperparameter optimization. Our results indicate that, in many cases, quantum models struggle to match the accuracy of simple classical counterparts of comparable complexity. Furthermore, we analyze the predictive performance relative to the model complexity and discuss the practical limitations of variational quantum algorithms for time series forecasting.", "eprint" : "2504.12416", "archiveprefix" : "arXiv", "primaryclass" : "quant-ph", "doi" : "10.1088/2632-2153/ae365f", "bibtexKey": "Fellner_2026" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2738ba8a3aac142dfd475aad610e65e7d/simtechpuma", "tags" : [ "EXC2075","PN8","selected" ], "intraHash" : "738ba8a3aac142dfd475aad610e65e7d", "interHash" : "4594085510612c323a438022c66503c0", "label" : "Robustness of optimal quantum annealing protocols", "user" : "simtechpuma", "description" : "", "date" : "2026-02-16 15:04:58", "changeDate" : "2026-02-16 15:04:58", "count" : 9, "pub-type": "article", "journal": "New Journal of Physics", "year": "2024", "url": "", "author": [ "N. Funcke","J. Berberich" ], "authors": [ {"first" : "N.", "last" : "Funcke"}, {"first" : "J.", "last" : "Berberich"} ], "volume": "26","pages": "093040", "doi" : "10.1088/1367-2630/ad7b6b", "bibtexKey": "ist:funcke24a" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/255ba0628cff3f27282343982be387218/simtechpuma", "tags" : [ "EXC2075","PN8","misc" ], "intraHash" : "55ba0628cff3f27282343982be387218", "interHash" : "d8cfa42fe9a7d4247ffd905de2a48dab", "label" : "Bringing quantum systems under control: a tutorial invitation to quantum computing and its relation to bilinear control systems", "user" : "simtechpuma", "description" : "", "date" : "2026-02-16 15:04:58", "changeDate" : "2026-02-16 15:04:58", "count" : 5, "pub-type": "inproceedings", "booktitle": "Proc. 63rd IEEE Conf. Decision and Control (CDC)", "year": "2024", "url": "", "author": [ "J. Berberich","R. L. Kosut","T. Schulte-Herbrüggen" ], "authors": [ {"first" : "J.", "last" : "Berberich"}, {"first" : "R. L.", "last" : "Kosut"}, {"first" : "T.", "last" : "Schulte-Herbrüggen"} ], "pages": "5231--5247", "doi" : "10.1109/CDC56724.2024.10886787", "bibtexKey": "ist:berberich24e" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2ec534953fd69e878ac3fe570cef5be87/simtechpuma", "tags" : [ "EXC2075","PN8","misc" ], "intraHash" : "ec534953fd69e878ac3fe570cef5be87", "interHash" : "040352d0789d03ad795649b9515655d4", "label" : "Quantum computing through the lens of control: A tutorial introduction", "user" : "simtechpuma", "description" : "[2310.12571] Quantum computing through the lens of control: A tutorial introduction", "date" : "2026-02-16 15:04:58", "changeDate" : "2026-02-16 15:04:58", "count" : 9, "pub-type": "misc", "year": "2024", "url": "https://arxiv.org/abs/2310.12571", "author": [ "Julian Berberich","Daniel Fink" ], "authors": [ {"first" : "Julian", "last" : "Berberich"}, {"first" : "Daniel", "last" : "Fink"} ], "eprint" : "2310.12571", "archiveprefix" : "arXiv", "primaryclass" : "eess.SY", "doi" : "https://doi.org/10.1109/MCS.2024.3466448", "bibtexKey": "berberich2024quantumcomputinglenscontrol" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2c82c0ee76304097955291da87e997d76/simtechpuma", "tags" : [ "EXC2075","PN8","PN8-3","selected" ], "intraHash" : "c82c0ee76304097955291da87e997d76", "interHash" : "65f82cf22c6ca53ef1d05dddeaaec8b7", "label" : "Generating quantum reservoir state representations with random matrices", "user" : "simtechpuma", "description" : "Generating quantum reservoir state representations with random matrices - IOPscience", "date" : "2026-02-16 15:04:58", "changeDate" : "2026-02-16 15:04:58", "count" : 8, "pub-type": "article", "journal": "Machine Learning: Science and Technology","publisher":"IOP Publishing", "year": "2025", "url": "https://dx.doi.org/10.1088/2632-2153/adc0e2", "author": [ "Samuel Tovey","Tobias Fellner","Christian Holm","Michael Spannowsky" ], "authors": [ {"first" : "Samuel", "last" : "Tovey"}, {"first" : "Tobias", "last" : "Fellner"}, {"first" : "Christian", "last" : "Holm"}, {"first" : "Michael", "last" : "Spannowsky"} ], "volume": "6","number": "1","pages": "015068","abstract": "We demonstrate a novel approach to reservoir computation measurements using random matrices. We do so to motivate how atomic-scale devices could be used for real-world computational applications. Our approach uses random matrices to construct reservoir measurements, introducing a simple, scalable means of generating state representations. In our studies, two reservoirs, a five-atom Heisenberg spin chain and a five-qubit quantum circuit, perform time series prediction and data interpolation. The performance of the measurement technique and current limitations are discussed in detail, along with an exploration of the diversity of measurements provided by the random matrices. In addition, we explore the role of reservoir parameters such as coupling strength and measurement dimension, providing insight into how these learning machines could be automatically tuned for different problems. This research highlights the use of random matrices to measure simple quantum reservoirs for natural learning devices, and outlines a path forward for improving their performance and experimental realization.", "doi" : "10.1088/2632-2153/adc0e2", "bibtexKey": "Tovey_2025" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/221359001326a57b6bfaa7f410a56afa1/simtechpuma", "tags" : [ "EXC2075","PN8","PN8-3","unclear" ], "intraHash" : "21359001326a57b6bfaa7f410a56afa1", "interHash" : "aeaf86fd18148938a4aa3b78f62b5f4f", "label" : "The interplay of robustness and generalization in quantum machine learning", "user" : "simtechpuma", "description" : "[2506.08455] The interplay of robustness and generalization in quantum machine learning", "date" : "2026-02-16 15:04:58", "changeDate" : "2026-02-16 15:04:58", "count" : 5, "pub-type": "misc", "year": "2025", "url": "https://arxiv.org/abs/2506.08455", "author": [ "Julian Berberich","Tobias Fellner","Christian Holm" ], "authors": [ {"first" : "Julian", "last" : "Berberich"}, {"first" : "Tobias", "last" : "Fellner"}, {"first" : "Christian", "last" : "Holm"} ], "eprint" : "2506.08455", "archiveprefix" : "arXiv", "primaryclass" : "quant-ph", "bibtexKey": "berberich2025interplayrobustnessgeneralizationquantum" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/29f8b2a2bca842475c4243591719c7510/simtechpuma", "tags" : [ "EXC2075","PN8","PN8-3","misc" ], "intraHash" : "9f8b2a2bca842475c4243591719c7510", "interHash" : "1a4d1b6e2ba5de6ac2666c2921d67283", "label" : "Robustness of quantum algorithms: Worst-case fidelity bounds and implications for design", "user" : "simtechpuma", "description" : "", "date" : "2026-02-16 15:04:58", "changeDate" : "2026-02-16 15:04:58", "count" : 5, "pub-type": "misc", "year": "2025", "url": "https://arxiv.org/abs/2509.08481", "author": [ "Julian Berberich","Tobias Fellner","Robert L. Kosut","Christian Holm" ], "authors": [ {"first" : "Julian", "last" : "Berberich"}, {"first" : "Tobias", "last" : "Fellner"}, {"first" : "Robert L.", "last" : "Kosut"}, {"first" : "Christian", "last" : "Holm"} ], "eprint" : "2509.08481", "archiveprefix" : "arXiv", "primaryclass" : "quant-ph", "bibtexKey": "berberich2025robustnessquantumalgorithmsworstcase" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/256da48ba537979929bd7fe0939020a48/simtechpuma", "tags" : [ "EXC2075","PN8","darus" ], "intraHash" : "56da48ba537979929bd7fe0939020a48", "interHash" : "ba1bdd18aaea16ac35b6ca8e781865d7", "label" : "Material for the paper \"The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants.\"", "user" : "simtechpuma", "description" : "", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 4, "pub-type": "misc", "year": "2023", "url": "", "author": [ "Alexander Schlaich" ], "authors": [ {"first" : "Alexander", "last" : "Schlaich"} ], "note": "Related to: The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants. Bolik Stéphanie, Schlaich Alexander, Mukhina Tetiana, Amato Alberto, Bastien Olivier, Schneck Emanuel, Demé Bruno, Jouhet Juliette. bioRxiv 2023.01.24.525350. doi: 10.1101/2023.01.24.525350","abstract": "Simulation input scripts to produce the data presented in the manuscript \"The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants.\" All simulations were carried out using the GROMACS simulation package.The folders contain the two considered lipids, 'DP-DGTS' and 'DPPC', respectively.Each folder, contains the corresponding 'topology' and the simulation inputs for the 'gel' and 'fluid' phases. Subfolders correspond to the different hydration levels (waters per lipid, 'wpl') as well as the python scripts to produce the solvated bilayers ('construct_bilayer'). The GROMACS simulation parameters are given in 'parameters'.", "affiliation" : "Schlaich, Alexander/Universität Stuttgart", "orcid-numbers" : "Schlaich, Alexander/0000-0002-4250-363X", "doi" : "10.18419/darus-2360", "bibtexKey": "schlaich2023material" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2cab0a76b1ae3e0b7fd37016364b1cb74/simtechpuma", "tags" : [ "EXC2075","PN8","misc" ], "intraHash" : "cab0a76b1ae3e0b7fd37016364b1cb74", "interHash" : "2fad1f35618de9e2ac6beb2b9f10fa5e", "label" : "Quantum computing through the lens of control: A tutorial introduction", "user" : "simtechpuma", "description" : "", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 9, "pub-type": "misc", "year": "2023", "url": "https://arxiv.org/abs/2310.12571", "author": [ "Julian Berberich","Daniel Fink" ], "authors": [ {"first" : "Julian", "last" : "Berberich"}, {"first" : "Daniel", "last" : "Fink"} ], "eprint" : "2310.12571", "archiveprefix" : "arXiv", "primaryclass" : "eess.SY", "bibtexKey": "berberich2023quantumcomputinglenscontrol" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2d2070d09e6018d5cc9c5d637a6ed8827/simtechpuma", "tags" : [ "EXC2075","PN3","PN8","PN8A-1","selected" ], "intraHash" : "d2070d09e6018d5cc9c5d637a6ed8827", "interHash" : "da6b753577113cbce40d2c8b54a58613", "label" : "Robustness of quantum algorithms against coherent control errors", "user" : "simtechpuma", "description" : "Phys. Rev. A 109, 012417 (2024) - Robustness of quantum algorithms against coherent control errors", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 13, "pub-type": "article", "journal": "Physical Review A","publisher":"American Physical Society", "year": "2024", "url": "https://link.aps.org/doi/10.1103/PhysRevA.109.012417", "author": [ "Julian Berberich","Daniel Fink","Christian Holm" ], "authors": [ {"first" : "Julian", "last" : "Berberich"}, {"first" : "Daniel", "last" : "Fink"}, {"first" : "Christian", "last" : "Holm"} ], "volume": "109","number": "1","abstract": "Coherent control errors, for which ideal Hamiltonians are perturbed by unknown multiplicative noise terms, are a major obstacle for reliable quantum computing. In this paper we present a framework for analyzing the robustness of quantum algorithms against coherent control errors using Lipschitz bounds. We derive worst-case fidelity bounds which show that the resilience against coherent control errors is mainly influenced by the norms of the Hamiltonians generating the individual gates. These bounds are explicitly computable even for large circuits and they can be used to guarantee fault tolerance via threshold theorems. Moreover, we apply our theoretical framework to derive a guideline for robust quantum algorithm design and transpilation, which amounts to reducing the norms of the Hamiltonians. Using the three-qubit quantum Fourier transform as an example application, we demonstrate that this guideline targets robustness more effectively than existing ones based on circuit depth or gate count. Furthermore, we apply our framework to study the effect of parameter regularization in variational quantum algorithms. The practicality of the theoretical results is demonstrated via implementations in simulation and on a quantum computer.", "numpages" : "14", "doi" : "10.1103/PhysRevA.109.012417", "bibtexKey": "berberich24a" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2ca7bc8284f12cc91e1e0a5be7322702c/simtechpuma", "tags" : [ "EXC2075","PN5","PN8","selected" ], "intraHash" : "ca7bc8284f12cc91e1e0a5be7322702c", "interHash" : "bb2e91b476601a2b37fe654400e1c901", "label" : "Overdispersion in gate tomography: Experiments and\ncontinuous, two-scale random\nwalk model on the Bloch sphere", "user" : "simtechpuma", "description" : "", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 13, "pub-type": "article", "journal": "ACM Transactions on Quantum Computing", "year": "2024 (submitted)", "url": "", "author": [ "Wolfgang Nowak","Tim Brünnette","Merel Schalkers","Matthias Möller" ], "authors": [ {"first" : "Wolfgang", "last" : "Nowak"}, {"first" : "Tim", "last" : "Brünnette"}, {"first" : "Merel", "last" : "Schalkers"}, {"first" : "Matthias", "last" : "Möller"} ], "bibtexKey": "nowak2024overdispersion" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/26dd0a91b93dd42ef5276b41aba515c2a/simtechpuma", "tags" : [ "EXC2075","PN8","selected" ], "intraHash" : "6dd0a91b93dd42ef5276b41aba515c2a", "interHash" : "da6b753577113cbce40d2c8b54a58613", "label" : "Robustness of quantum algorithms against coherent control errors", "user" : "simtechpuma", "description" : "Phys. Rev. A 109, 012417 (2024) - Robustness of quantum algorithms against coherent control errors", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 13, "pub-type": "article", "journal": "Phys. Rev. A","publisher":"American Physical Society", "year": "2024", "url": "https://link.aps.org/doi/10.1103/PhysRevA.109.012417", "author": [ "Julian Berberich","Daniel Fink","Christian Holm" ], "authors": [ {"first" : "Julian", "last" : "Berberich"}, {"first" : "Daniel", "last" : "Fink"}, {"first" : "Christian", "last" : "Holm"} ], "volume": "109","number": "1","abstract": "Coherent control errors, for which ideal Hamiltonians are perturbed by unknown multiplicative noise terms, are a major obstacle for reliable quantum computing. In this paper we present a framework for analyzing the robustness of quantum algorithms against coherent control errors using Lipschitz bounds. We derive worst-case fidelity bounds which show that the resilience against coherent control errors is mainly influenced by the norms of the Hamiltonians generating the individual gates. These bounds are explicitly computable even for large circuits and they can be used to guarantee fault tolerance via threshold theorems. Moreover, we apply our theoretical framework to derive a guideline for robust quantum algorithm design and transpilation, which amounts to reducing the norms of the Hamiltonians. Using the three-qubit quantum Fourier transform as an example application, we demonstrate that this guideline targets robustness more effectively than existing ones based on circuit depth or gate count. Furthermore, we apply our framework to study the effect of parameter regularization in variational quantum algorithms. The practicality of the theoretical results is demonstrated via implementations in simulation and on a quantum computer.", "numpages" : "14", "doi" : "10.1103/PhysRevA.109.012417", "bibtexKey": "berberich24a" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2d80d1204640006ab9d640fad761bd24c/simtechpuma", "tags" : [ "EXC2075","PN8","darus" ], "intraHash" : "d80d1204640006ab9d640fad761bd24c", "interHash" : "894da4960dfd56fe4f2d4395b6434dd2", "label" : "Simulation input scripts for \"Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces\"", "user" : "simtechpuma", "description" : "", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 4, "pub-type": "misc", "year": "2021", "url": "", "author": [ "Alexander Schlaich" ], "authors": [ {"first" : "Alexander", "last" : "Schlaich"} ], "note": "Related to: Schlaich, A., Jin, D., Bocquet, L. & Coasne, B. (2021). Wetting transition of ionic liquids at metal surfaces: A computational molecular approach to electronic screening using a virtual Thomas-Fermi fluid. arXiv: 2002.11526","abstract": "This dataset includes the basic simulation scripts needed in order to reproduce the data shown in \"Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces\". The folder structure corresponds to the individual parts of the paper, more detail is given in the individual README.md files: 2dlayer: Simulation input for the 2D ionic crystal employed for the simulations of Figs. 2 and 3. Capacitance: Simulation input for capacitor setups (Fig. 4). DCM: Simulation input for the dual coexistence method (DCM) measurements for Fig. 5. surften: Basic simulation scripts for the surface tension measurements invoked in Figs. 5 & 6 and Supplementary Fig. 1. All simulation scripts use the `real` units setting of LAMMPS, see https://docs.lammps.org/units.html for details.", "affiliation" : "Schlaich, Alexander/Universität Stuttgart", "orcid-numbers" : "Schlaich, Alexander/0000-0002-4250-363X", "doi" : "10.18419/darus-2115", "bibtexKey": "schlaich2021simulation" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/22301c2282e12620e23a2de21f93486ee/simtechpuma", "tags" : [ "EXC2075","PN8","misc" ], "intraHash" : "2301c2282e12620e23a2de21f93486ee", "interHash" : "9bc6310a77b52644e0e8c92f3e33a849", "label" : "Training robust and generalizable quantum models", "user" : "simtechpuma", "description" : "[2311.11871] Training robust and generalizable quantum models", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 10, "pub-type": "misc", "year": "2024", "url": "https://arxiv.org/abs/2311.11871", "author": [ "Julian Berberich","Daniel Fink","Daniel Pranjić","Christian Tutschku","Christian Holm" ], "authors": [ {"first" : "Julian", "last" : "Berberich"}, {"first" : "Daniel", "last" : "Fink"}, {"first" : "Daniel", "last" : "Pranjić"}, {"first" : "Christian", "last" : "Tutschku"}, {"first" : "Christian", "last" : "Holm"} ], "note": "keine Publikation","abstract": "Adversarial robustness and generalization are both crucial properties of reliable machine learning models. In this paper, we study these properties in the context of quantum machine learning based on Lipschitz bounds. We derive parameter-dependent Lipschitz bounds for quantum models with trainable encoding, showing that the norm of the data encoding has a crucial impact on the robustness against data perturbations. Further, we derive a bound on the generalization error which explicitly involves the parameters of the data encoding. Our theoretical findings give rise to a practical strategy for training robust and generalizable quantum models by regularizing the Lipschitz bound in the cost. Further, we show that, for fixed and non-trainable encodings, as those frequently employed in quantum machine learning, the Lipschitz bound cannot be influenced by tuning the parameters. Thus, trainable encodings are crucial for systematically adapting robustness and generalization during training. The practical implications of our theoretical findings are illustrated with numerical results.", "eprint" : "2311.11871", "archiveprefix" : "arXiv", "primaryclass" : "quant-ph", "doi" : "10.48550/arXiv.2311.11871", "bibtexKey": "berberich23" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/294303ca51fc533b1ff65f03d190b0ca0/simtechpuma", "tags" : [ "EXC2075","PN8","selected" ], "intraHash" : "94303ca51fc533b1ff65f03d190b0ca0", "interHash" : "d4576fff6b6455b2db78288be5e77374", "label" : "Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators", "user" : "simtechpuma", "description" : "", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 7, "pub-type": "article", "journal": "J. Chem. Phys.", "year": "2022", "url": "https://dx.doi.org/10.1063/5.0104815", "author": [ "Andreas Köhn","Jeppe Olsen" ], "authors": [ {"first" : "Andreas", "last" : "Köhn"}, {"first" : "Jeppe", "last" : "Olsen"} ], "volume": "157","number": "12","pages": "124110","abstract": "Unitary cluster expansions of the electronic wavefunction have recently gained much interest because of their use in conjunction with quantum algorithms. In this contribution, we investigate some aspects of an ansatz, using generalized two-body excitation operators, which have been considered in some recent studies on quantum algorithms for quantum chemistry. Our numerical results show that, in particular, two-body operators with effective particle\u2013hole excitation level of one in connection with the usual particle\u2013hole double excitation operators lead to a very accurate, yet compact representation of the wavefunction. Generalized two-body operators with effective excitation rank zero have a considerably less pronounced effect. We compare with standard and unitary coupled-cluster expansions and show that the above mentioned approach matches or even surpasses the accuracy of expansions with three-body particle\u2013hole excitations, in particular at the onset of strong correlation. A downside of the approach is that it is rather difficult to rigorously converge it to its variational minimum.", "issn" : "0021-9606", "doi" : "10.1063/5.0104815", "bibtexKey": "Koehn2022gucc" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/28571a3c8e9df120aad738e4e9b9feee7/simtechpuma", "tags" : [ "EXC2075","PN8","darus" ], "intraHash" : "8571a3c8e9df120aad738e4e9b9feee7", "interHash" : "5b4980a1519ca36e9db6a8448dbb21b6", "label" : "Supporting Information: Chemical Potential Differences in Nanoscopic Teflon/Kapton Capillaries", "user" : "simtechpuma", "description" : "", "date" : "2025-02-14 11:14:18", "changeDate" : "2025-02-14 11:14:18", "count" : 4, "pub-type": "misc", "year": "2024", "url": "", "author": [ "Philipp Stärk","Alexander Schlaich" ], "authors": [ {"first" : "Philipp", "last" : "Stärk"}, {"first" : "Alexander", "last" : "Schlaich"} ], "note": "Related to: Artemov, V.; Frank, L.; Doronin, R.; Stärk, P.; Schlaich, A.; Andreev, A.; Leisner, T.; Radenovic, A.; Kiselev, A. The Three-Phase Contact Potential Difference Modulates the Water Surface Charge. J. Phys. Chem. Lett. 2023, 14, 4796-4802. doi: 10.1021/acs.jpclett.3c00479","abstract": "This is the repository holding the supporting information for atomistic Molecular Dynamics Simulations of Teflon/Kapton capillaries. Here we list the simulation input scripts as well as analysis scripts. 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