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11 results for “Electronic Structures Calculations”
Dataset: Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
<p>This is the dataset for the manuscript entitled: "Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations" by J. V. Pototschnig, K. G. Dyall, L. Visscher and A. S. P. Gomes. It contains output files of various calculations and scripts to process them.</p>
Dyall dz, tz, and qz basis sets for relativistic electronic structure calculations
<p>This archive contains the Dyall basis sets for relativistic atomic and molecular electronic structure calculations. They are given in the format required by the DIRAC program (see <a href="http://diracprogram.org">diracprogram.org</a>), which is essentially a list of the exponents for each angular momentum for each element. The basis sets are of double-, triple-, and quadruple-zeta quality. For each quality, there are three basis set types: valence (v<em>N</em>z), core-valence (cv<em>N</em>z) and all-electron (ae<em>N</em>z). These basis sets include correlating functions for the relevant shells (valence, valence+outer core, all shells). In addition, for each of these basis sets there is another set that contains diffuse functions for the s, p, and d elements, optimized for the anion or extrapolated from neigboring elements where the anion is unbound or weakly bound. These sets are labeled av<em>N</em>z, acv<em>N</em>z, and aae<em>N</em>z. References for the basis sets are included in the basis set files.</p> <p>The archive files containing descriptions and recommendations for each basis set, as well as SCF coefficients and lists of exponents, are available <a href="https://doi.org/10.5281/zenodo.7606546">here</a>.</p>
Dataset: Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
<p>This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled "Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations", by Xiang Yuan, Luvas Visscher and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.</p>
Dataset for deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation
<p>Dataset files of atomic structures and Hamiltonian matrices of graphene, MoS<sub>2</sub>, bilayer graphene and bilayer bismuthene.</p> <p>Please note that the DFT results in this dataset were calculated using OpenMX. This means that if you want to use a DeepH model trained on this dataset to calculate properties, you need to use the <a href="https://github.com/mzjb/overlap-only-OpenMX">overlap calculated using OpenMX</a>. The orbital information required for overlap calculations can be found in the <a href="https://www.nature.com/articles/s43588-022-00265-6">paper</a>.</p>
Electronic structure calculations for model furylfulgides
<p>This dataset is intended as an attachment to the Response to the Reviewers for manuscript NJ-ART-10-2023-004752, submitted to the <em>New Journal of Chemistry.</em></p> <p><strong>Contents:</strong></p> <p><strong>1. Vertical_excitation_spectra</strong> - This section of the dataset is related to the response to question 5 from Reviewer 1. It contains input and output files from the calculations of the excitation spectra of the Eα and the C isomers of the truncated furylfulgide (compound 2). </p> <p><strong>2. DFTB_SSR_based_NAMD_simulations</strong> - This section of the dataset is related to the response to question 9 from Reviewer 1. It contains the results of nonadiabatic molecular dynamics (NAMD) simulations of the photorelaxation process of furylfulgide tBu-1, carried out at the DFTB/SSR level of theory. The individual trajectories are located in the subdirectories run_0001, run_0002, etc. </p> <p>• wrapper.cpp is the source code for the interface to DFTB+. At each time step of the simulation, the interface calls DFTB+ for the calculation of state energies, gradients, and the S1-S0 nonadiabatic coupling vector. It then parses the output files from DFTB+, and propagates the time evolution of the system.</p> <p>• The files initial_coordinates.xyz and initial_velocities specify the initial positions (in units of Angstrom) and velocities (in atomic units) of the nuclei.</p> <p>• The file control specifies the number of NAMD steps, the classical time step (in atomic units), the time step for the integration of the electronic time-dependent Schrödinger equation, the number of states, the initially occupied state, and the initial wavefunction coefficients</p> <p>• trajectory.xyz is the nuclear trajectory</p> <p>• energy.csv contains the energy of state S0, the energy of state S1, the energy of the occupied state, and the total energy during the simulation</p> <p>• coefficients.csv contains the wavefunction coefficients and the state populations during the trajectory</p>
Rigorous results in electronic structure calculations
<p>The provided dataset contains rigorous error bounds for the <a href="http://mf.c.titech.ac.jp/mituhiro/software.html">ESC</a> and <a href="http://nakatamaho.riken.jp/rdmsdp/sdp_rdm.html">RDM</a> libraries computed before <strong>2016-11-17</strong>.</p> <p>The data is used in the publication "Rigorous results in electronic structure calculations" by Denis Chaykin, Christian Jansson, Frerich Keil, Marko Lange, Kai Torben Ohlhus, and Siegfried M. Rump (<a href="http://www.optimization-online.org/DB_HTML/2016/11/5730.html">http://www.optimization-online.org/DB_HTML/2016/11/5730.html</a>).</p> <p>This ZIP-archive is organized as follows:</p> <ul> <li><code>data</code> Computed error bounds for 47 ESC and 8 RDM test cases.</li> <li><code>log</code> Log files of the computations.</li> <li><code>src</code> Auxiliary MATLAB/GNU Octave code.</li> <li><code>tables</code> Exported tables for the publication.</li> <li><code>STEPx.m</code> Four MATLAB/GNU Octave functions to reproduce the data.</li> </ul> <p>In general all scripts are executed and the results attached. The scripts are only provided for the purpose of reproducing the given data.</p> <ul> <li><code>STEP1_setup.m</code> Adapt all paths to your local setup and run this function. In particular, the paths of <a href="http://www.ti3.tu-harburg.de/rump/intlab/">INTLAB</a>, <a href="https://github.com/sqlp/sdpt3">SDPT3</a>, and <a href="https://github.com/vsdp/vsdp-2012">VSDP-2012</a> and the data paths of <a href="https://github.com/vsdp/ESC">https://github.com/vsdp/ESC</a> and <a href="https://github.com/vsdp/RDM">https://github.com/vsdp/RDM</a> must be set. This function <strong>must</strong> be run before any other of the following functions!</li> <li><code>STEP2_prepare_data.m</code> This function extracts the original test data and stores it in VSDP-2012 format inside a MAT-file. Those MAT-files can be found in the <code>data</code> subdirectory.</li> <li><code>STEP3_run.m</code> This function actually performs all VSDP computations again. Thus it may take <strong>a few days</strong> to complete. Only consider to run this function for reproducing data. It is strongly recommended to adapt the code for relevant parts or test cases only. Logs are written to the <code>log</code> subdirectory.</li> <li><code>STEP4_export_tables.m</code> This function exports the published tables. Those can be found in the <code>tables</code> subdirectory.</li> </ul>
Dataset for "Generalizing deep-learning electronic structure calculation to plane-wave basis"
<div> <div>This is the dataset for the paper "Generalizing deep-learning electronic structure calculation to plane-wave basis". For details, please see README.md.</div> </div>
Dataset for deep-learning electronic-structure calculation of magnetic superstructures
<p>Dataset files of atomic structures, magnetic configurations and Hamiltonian matrices of monolayer NiBr<sub>2</sub>, monolayer CrI<sub>3</sub> and bilayer CrI<sub>3</sub>. The dataset file of bilayer CrI<sub>3</sub> exceeds the file size limit of Zenodo and can be downloaded in <a href="https://cloud.tsinghua.edu.cn/f/53b2c86b785442ae8916/?dl=1">this link</a> (115 GB).</p>
Data from: First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure
The structural and electronic density of states, magnetic, and elastic properties of Mo2FeB2 under high pressure have been investigated with first principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasiharmonic Debye model. The volume of Mo2FeB2 decreases with the increasing pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B-B bonds are strengthened, and the B-Mo covalency decreases. Moreover, for all pressures, Mo2FeB2 is detected in the antiferromagnetic phase and the magnetic moments decrease with the increasing pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increasing pressure. From thermal expansion coefficient analysis, it is found that Mo2FeB2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure
Electronic structure fingerprints of nickel-cobalt-manganese oxide from x-ray spectroscopy and high-throughput ab initio calculations
<p>AiiDA archives of the calculations presented in the paper "Electronic structure fingerprints of nickel-cobalt-manganese oxide from x-ray spectroscopy and high-throughput <em>ab initio</em> calculations".</p> <p> </p> <ul> <li>structures_and_general_info.aiida: The "EnumlibCalcJob" to generate the structural candidates, the resulting initial structures and AiiDA "Dict" nodes containing the mapping of the different steps (via their corresponding <em>uuid</em>) to each structure.</li> <li>pre_optimization.aiida: The relevant calculations to perform the pre-relaxation.</li> <li>optimization.aiida: The relevant calculations to perform the final structural optimization.</li> <li>electronic_structure.aiida: The bandstructure and DOS/PDOS calculations. All preliminary calculations such as SCF and NSCF calculations to obtain the eigenvalues are included as well.</li> </ul> <p>Finally, the Pandas DataFrame containing the PDOS for each site of all the structures (resolved into orbital and spin contributions) which builds the foundation for the presented analysis is stored in the `pickle` format in `pdos_all.pckl`.</p>
Data from: First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure
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