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 Recently Added

Matrix Collection in Material Science
Collection of sparse Hamiltonian matrices that appears in material science, such as electronic structure and quantum lattice models. Several data sets contain eigenvalues and eigenvectors, as well as the matrix data.
physrevresearch_vol3_page043224_year2021
We systematically derive low-energy effective Hamiltonians for molecular solids conductors beta'-X[Pd(dmit)2]2 (X represents a cation) with available room- and low-temperature structures using ab initio density functional theory calculations. The effective models are solved using the exact diagonalization method. This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and the exact diagonalization by HPhi.
Database (2019) of optimized fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO) for OpenMX
The database (2019) of fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO), generated by ADPACK, which could be an input data of program package, OpenMX.
When you use these data, VPS and PAO, in the program package, OpenMX, then copy them to the directory, openmx*.*/DFT_DATA19/VPS/ and openmx*.*/DFT_DATA19/PAO/, respectively.
The delta gauge of OpenMX with the database (2019) is found at https://t-ozaki.issp.u-tokyo.ac.jp/vps_pao2019/Delta_Factor/index.html.
PhysRevResearch_Vol2_Page032072R_Year2020
We systematically derive low-energy effective Hamiltonians for molecular solids conductors beta'-X[Pd(dmit)2]2 (X represents a cation)using ab initio density functional theory calculations. The effective models are solved using the exact diagonalization method. This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and the exact diagonalization by HPhi.
COMPARED-COMPutation ARchive of Exact Diagonalization-
The exact diagonalization method is often used as a verification data for comparison with other methods, since it returns exact results under the specified system size and model. Therefore, the existence of a database (DB) for various models based on a uniform data standard is expected to be useful for the development of the field of condensed matter physics. COMPUTATION ARchive of Exact Diagonalization (COMPARED) is a DB for quantum lattice model simulations using the exact diagonalization method. Scripts for DB generation, and data acquisition tool for the exhaustive calculation are also developed and will be released to the public for anyone to use.

 DB update

Matrix Collection in Material Science
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/takeohoshi/matrix-collection-in-material-science
Update Date:2022-06-22 08:04:25
physrevresearch_vol3_page043224_year2021
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/physrevresearch_vol3_page043224_year2021
Update Date:2022-06-08 10:57:57
physrevresearch_vol2_page032072r_year2020
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/physrevresearch_vol2_page032072r_year2020
Update Date:2022-06-08 10:57:17
COMPARED
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/compared/compared
Update Date:2022-06-04 15:06:51
Database 2019 of optimized fully relativistic pseudopotentials and pseudo-atomic orbitals for OpenMX
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/database-2019-of-optimized-fully-relativistic-pseudopotentials-and-pseudo-atomic-orbitals-for-openmx
Update Date:2021-07-28 15:38:56