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33 results for “coupled cluster”
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states: Figures
<p>This entry contains the figures included in the paper titled "Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states", by Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes.</p> <p>It accompanies the dataset found at the DOI: 10.5281/zenodo.1320320</p> <p>There are three figures that use the (original) png files included in <a href="https://zenodo.org/api/files/7bda2e2b-ac69-41aa-a21e-821e88bfb973/original-figures.tar.bz2">original-figures.tar.bz2 </a>:</p> <p>figure 1: Potential energy curves of the spin-orbit split X<sup>2</sup>Π and A<sup>2</sup>Π states of the XO molecules, obtained with EOM-IP and the <sup>2</sup>DCG<sup>M</sup> Hamiltonian.</p> <p>figure 2: Internuclear distances (in Angstrom), harmonic vibrational frequencies (in cm<sup>−1</sup>) and the vertical Ω = 3/2 − 1/2 energy difference (in eV) for the X<sup>2</sup>Π and A<sup>2</sup>Π states of the XO molecules, obtained with EOM-IP and the <sup>2</sup>DCG<sup>M</sup> Hamiltonian.</p> <p>figure 3: SO-ZORA/QZ4P/Hartree-Fock (ADF) spinor magnetization plots (isosurfaces at 0.03 a.u.) and energies (in Eh) for the valence spinors of the XO<sup>−</sup> species (from left to right: X = Cl, Br, I, At, Ts).</p>
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Figures
<p>This entry contains the sources for the figures included in the body of the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes, as well as those found in the supplementary information.</p> <p>It accompanies the dataset found at the DOI: 10.5281/zenodo.1477004</p> <p> </p> <p> </p>
Data for Stochastically accelerated perturbative triples correction in coupled cluster calculations
<p>This files contains all the data used to perform the plots in the "Stochastically accelerated perturbative triples correction in coupled cluster calculations" article.</p>
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states: Dataset
<p>This dataset collects the unprocessed (= outputs from calculations) and processed (= outputs from fits for obtaining spectroscopic constants) results discussed in the paper titled "Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states", by Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes.</p>
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset
<p>This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for ionization energies) results discussed in the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes.</p> <p>In each archive file there is a README explaining how to use the bundled scripts to process the data.</p>
Dataset: Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations
<p>This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled "Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations", by Wilken Aldair Misael and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.</p>
Dataset: Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
<p>This dataset collects the data (outputs, coordinate files) for the calculations presented in the manuscript "Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled<br> Cluster Theory for GPU-accelerated Computer Architectures".</p>
Dataset: Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
<p>This dataset comprises outputs and post-processing results related to the paper "Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory", by Xiang Yuan, Loic Halbert, Lucas Visscher and Andre Severo Pereira Gomes.</p>
Data and geometries for "Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory"
<p>Geometries and raw and processed data for the paper "Understanding X-ray absorption in liquid water using<br>triple excitations in multilevel coupled cluster theory"</p> <p>This work has received funding from the European Research Council (ERC)<br>under the European Union’s Horizon 2020 Research and Innovation Program<br>(grant agreement no. 101020016 and 860553), the Research Council of Norway through FRINATEK (project no. 275506), the Swedish Research Council (grant agreement no. 2021-04521), the Independent Research Fund Denmark--Natural Sciences, DFF-RP2 (grant no. 7014-00258B)<br>Computing resources from UNINETT Sigma2—the National Infrastructure for High Performance Computing<br>and Data Storage in Norway (project no. NN2962k),<br>from DeIC—Danish Infrastructure Cooperation (grant no. DeiC-DTU-N3-2023027), and from the Swiss National Supercomputing Centre (project ID uzh1).</p>
Data files for "Hybrid quantum-classical approach for coupled-cluster Green's function theory"
<p>Source code and data files for the manuscript "Hybrid quantum-classical approach for coupled-cluster Green's function theory."</p> <p>Reference: Quantum 6, 675 (2022); https://doi.org/10.22331/q-2022-03-30-675.</p> <p>Title: Hybrid quantum-classical approach for coupled-cluster Green's function theory</p> <p>Authors: Trevor Keen, Bo Peng, Karol Kowalski, Pavel Lougovski, and Steven Johnston.</p> <p>Abstract: The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of dynamics and measurements are well known, many state preparation methods are strongly system-dependent and require prior knowledge of the system’s eigenvalue spectrum. Here, we report on a quantum-classical implementation of the coupled-cluster Green’s function (CCGF) method, which replaces explicit ground state preparation with the task of applying unitary operators to a simple product state. While our approach is broadly applicable to a wide range of models, we demonstrate it here for the Anderson impurity model (AIM). The method requires a number of T gates that grow as $O(N^5)$ per time step to calculate the impurity Green’s function in the time domain, where N is the total number of energy levels in the AIM. For comparison, a classical CCGF calculation of the same order would require computational resources that grow as $O(N^6)$ per time step.</p>
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster method including QED-effects
<p>This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled "Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster method including QED-effects", by Ayaki Sunaga and Trond Saue.</p>
Data from "Linked Coupled Cluster Monte Carlo"
<p>We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical population required to correctly sample the wavefunction for a range of systems and excitation levels and hence leads to a substantial reduction in the computational cost. This development has the potential to substantially extend the range of the method, enabling it to be used to treat larger systems with excitation levels not easily accessible with conventional deterministic methods.</p>
Data from ``Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas''
<p>We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Interaction Quantum Monte Carlo. We describe an initiator modification to Stochastic Coupled Cluster Theory and show that initiator calculations can be extrapolated to the unbiased limit. We apply this method to the 3D 14-electron uniform electron gas and present complete basis set limit values of the CCSD and previously unattainable CCSDT correlation energies for up to $r_s=2$, showing a requirement to include triple excitations to accurately calculate energies at high densities.</p>
Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling
<p>File to recreate the findings in: Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling</p>
Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding Based Equation-of-Motion Coupled-Cluster Method
<p>This data includes the HF-optimized orbitals, coupled cluster amplitudes (T1, T2), and EOM-CCSD left and right eigenvectors at the CC-PCVDZ basis set. It can be used to reproduce the data for "Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding Based Equation-of-Motion Coupled-Cluster Method."</p>
Research Data Supporting "Diagrammatic Coupled Cluster Monte Carlo"
<p>Research data supporting "Diagrammatic Coupled Cluster Monte Carlo". Includes all inputs and outputs for diagrammatic and unlinked Coupled Cluster Monte Carlo simulations on systems of noninteracting Neon and Beryllium replicas, and the separation of the Helium pentamer. This dataset also includes all code used to generate diagCCMC results and to analyse and plot all data. Unlinked CCMC calculations were performed using the open-source HANDE QMC package (http://www.hande.org.uk/).</p>
Source data for Figures and Tables in "Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory"
<p>Source data for figures and tables in "Unexpected hydrogen dissociation in thymine predicted by coupled cluster theory".<br><br>This work has received funding from the Norwegian Research Council through FRINATEK project 275506, the European Research Council (ERC)<br>under the European Union’s Horizon 2020 Research and Innovation Program<br>(Grant No.~101020016), the AMOS program within the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. <br>We acknowledge computing resources through UNINETT Sigma2--the National Infrastructure for High Performance Computing and Data Storage in Norway, project NN2962k.</p>
Supplementary Material: A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
<p>This dataset contains all molecular geometries (in Angstrom) used to test the CD-CCSD implementation.</p>
Data from "Linked Coupled Cluster Monte Carlo"
<p>We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical population required to correctly sample the wavefunction for a range of systems and excitation levels and hence leads to a substantial reduction in the computational cost. This development has the potential to substantially extend the range of the method, enabling it to be used to treat larger systems with excitation levels not easily accessible with conventional deterministic methods.</p>
Data for "Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory"
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