Search Results - "Boguslawski, Katharina"

Orbital entanglement in quantum chemistry by Boguslawski, Katharina, Tecmer, Paweł

“…The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from…”
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Linearized Coupled Cluster Correction on the Antisymmetric Product of 1‑Reference Orbital Geminals by Boguslawski, Katharina, Ayers, Paul W

“…We present a linearized coupled cluster (LCC) correction based on a reference state of the antisymmetric product of 1-reference orbital geminals (AP1roG). In…”
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Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes by Boguslawski, Katharina, Jacob, Christoph R, Reiher, Markus

“…Iron nitrosyl complexes are a particularly challenging case for density functional theory. In particular, for the low-spin state, different…”
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Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective by Tecmer, Paweł, Boguslawski, Katharina, Borkowski, Mateusz, Żuchowski, Piotr S., Kędziera, Dariusz

“…We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb2 molecule, respectively, focusing on their ground and…”
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Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations by Boguslawski, Katharina

“…The accurate description of doubly excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited…”
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Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties by Ahmadkhani, Somayeh, Boguslawski, Katharina, Tecmer, Paweł

“…In this work, we derive working equations for the linear response pair coupled cluster doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S…”
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Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry by Boguslawski, Katharina, Tecmer, Paweł

“…Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in…”
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Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models by Gałyńska, Marta, Boguslawski, Katharina

“…The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for…”
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The relationship between structure and excited-state properties in polyanilines from geminal-based methods by Jahani, Seyedehdelaram, Boguslawski, Katharina, Tecmer, Pawe

“…We employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation…”
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Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost by Leszczyk, Aleksandra, Máté, Mihály, Legeza, Örs, Boguslawski, Katharina

“…Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we…”
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Entanglement Measures for Single- and Multireference Correlation Effects by Boguslawski, Katharina, Tecmer, Pawel̷, Legeza, Örs, Reiher, Markus

“…Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or…”
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Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials by Tecmer, Paweł, Gałyńska, Marta, Szczuczko, Lena, Boguslawski, Katharina

“…We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic…”
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Orbital Entanglement in Bond-Formation Processes by Boguslawski, Katharina, Tecmer, Paweł, Barcza, Gergely, Legeza, Örs, Reiher, Markus

“…The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation…”
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Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost by Leszczyk, Aleksandra, Máté, Mihály, Legeza, Örs, Boguslawski, Katharina

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Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost by Leszczyk, Aleksandra, Máté, Mihály, Legeza, Örs, Boguslawski, Katharina

“…Not provided…”
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Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function by Boguslawski, Katharina, Tecmer, Paweł, Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri, Ayers, Paul W

“…We introduce new nonvariational orbital optimization schemes for the antisymmetric product of one-reference orbital geminal (AP1roG) wave function (also known…”
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Assessing the Accuracy of New Geminal-Based Approaches by Tecmer, Paweł, Boguslawski, Katharina, Johnson, Paul A, Limacher, Peter A, Chan, Matthew, Verstraelen, Toon, Ayers, Paul W

“…We present a systematic theoretical study on the dissociation of diatomic molecules and their spectroscopic constants using our recently presented…”
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Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs by Kriebel, Maximilian H., Tecmer, Paweł, Gałyńska, Marta, Leszczyk, Aleksandra, Boguslawski, Katharina

“…In this work, we benchmark several Python routines for time and memory requirements to identify the optimal choice of the tensor contraction operations…”
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Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics by Boguslawski, Katharina, Leszczyk, Aleksandra, Nowak, Artur, Brzęk, Filip, Żuchowski, Piotr Szymon, Kędziera, Dariusz, Tecmer, Paweł

“…Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus…”
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Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation by Chakraborty, Rahul, de Moraes, Matheus Morato F., Boguslawski, Katharina, Nowak, Artur, Świerczyński, Julian, Tecmer, Paweł

“…The dipole moment is a crucial molecular property linked to a molecular system’s bond polarity and overall electronic structure. To that end, the electronic…”
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