We systematically derive low-energy effective Hamiltonians for molecular solids conductors alpha-ET2I3 and alpha-BETS2I3 with available room- and low-temperature structures using ab initio density functional theory calculations. The effective models are solved using the many-variable variational Monte Carlo method . This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and many-variable variational Monte Carlo methodby mVMC.
In this study, we used non-contact atomic force microscopy and scanning tunneling microscopy to visualize and control the Si adatom on $4 \times 4$-silicene monolayer on the Ag(111) surface at atomic resolution. The local reconstruction of monolayer silicene with Si adatom has been determined by density functional theory calculations. This database provides the input files and the results of the DFT calculations by OpenMX.
The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor β'-ET2 ICl2 at high pressures up to10 GPa analyzed by x-ray diffraction measurements. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, and downfolding by RESPACK.
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.
This repository contains model parameters for the tight-binding description of the ambient-pressure Dirac electron state in α-(BETS)₂AuCl₂. These parameters are constructed to reproduce the quasi-three-dimensional massive Dirac semimetal electronic structure identified by first-principles calculations including spin–orbit coupling, and are intended for reuse in theoretical and computational studies.
We systematically derive low-energy effective Hamiltonians for molecular solids conductors TMTTF2X and TMTSF2X (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 many-variable variational Monte Carlo method . This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and the many-variable variational Monte Carlo method by mVMC.
abICS is a software framework for training a machine learning model to reproduce first-principles energies and then using the model to perform configurational sampling in disordered systems. Specific emphasis is placed on multi-component solid state systems such as metal and oxide alloys. The current version of abics can use neural network models implemented in aenet to be used as the machine learning model. As of this moment, abICS can also generate Quantum Espresso, VASP, and OpenMX input files for obtaining the reference training data for the machine learning model. This repository provides the sample data including input and output data for abICS.
Density-functional-theory calculations revealed that the formation of tilted Si–C bonds between scanning Si probes and diamond (001) surfaces, coupled with the reordering of surface C–C dimers, are critical factors for achieving atomic resolution. The mechanism of high-resolution AFM imaging was elucidated by force spectroscopy combined with first-principles calculations. This database provides the input files and the results of the DFT calculations by OpenMX.
The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor (DMET-TTF)$2$AuBr$2$ at high pressures (0-7.61 GPa) analyzed by x-ray diffraction measurements. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, and downfolding by RESPACK.
This data repository provides a comprehensive dataset related to the theoretical study of TMTTF$2$PF$6$ crystal structures at high pressures (0-8 GPa) analyzed by single crystal X-ray diffraction and diamond anvil cells. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, calculating Fermi surface and irreducible susceptibilities by H-wave,and many-variable variational Monte Carlo calculation by mVMC.
This dataset is associated with a study on exotic collinear antiferromagnets focusing on altermagnetism and compensated ferrimagnets that exhibit unique spin splittings in their electronic band structures. Altermagnets show anisotropic spin splitting, while compensated ferrimagnets have isotropic spin splitting. This research proposes the realization of such ferrimagnets in a new organic compound, (EDO-TTF-I)$2$ClO$4$, based on $ab$ $initio$ calculations. This repository includes the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and the many-variable variational Monte Carlo method by mVMC.
Density-functional-theory calculations revealed that the diamond (001) surfaces and observed specific structures, where odd numbers of dimers form ribbonlike configurations. The mechanism of high-resolution AFM imaging was elucidated by force spectroscopy combined with first-principles calculations. Our findings provide a crucial foundation for optimizing the film growth process of diamond surfaces. This database provides the input files and the results of the DFT calculations by OpenMX.
This study investigates the structural transitions of η ↔ θ and the changes in electronic band structures of Au2X (X=S, Se, Te, Si, Ge) and Au4SSe induced by strain. This database provides the input files and the results of the DFT calculations by OpenMX.
wan2respack is the interface tool, which converts Wannier functions in the Wannier90 format into those used in RESPACK (the open-source software package for the derivation of the ab initio low-energy effective Hamiltonians.). This repository includes inputs and outputs used in the reference related with wan2respack.
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.
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.
This is the QE input data (pwscf.x and ph.x) of Pt(111)/H2O adsorption system including √3x√3, √37x√37, √39x√39 cells. #QuantumEspresso #surface #first-principles #DFT #GGA-PBE #vdW-DF
First-principles energy calculation input files for barium titanium oxyhydrides using Quantum ESPRESSO and corresponding NEB calculation input files for anion diffusions in the oxyhydrides.
We identified structures of two types of buckled structure of ($\sqrt{13} \times \sqrt{13}$) R13.9$^\circ$ silicene on Ag(111) by using experimental high-resolution AFM imaging. The mechanism of high-resolution AFM imaging was elucidated by force spectroscopy combined with first-principles calculations. This database provides the input files and the results of the DFT calculations by OpenMX.
Using high-throughput calculations based on the density functional theory, we construct a structure map for AB2 type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. This database provides data for producing the structure map, the obtained physical properties, input files and so on.
First-principles molecular dynamics simulation data for Ba-Li oxyhydride by VASP and additional fortran and python programs for output trajectory files.
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*.*/DFTDATA19/VPS/ and openmx*.*/DFTDATA19/PAO/, respectively. The delta gauge of OpenMX with the database (2019) is found at pao2019/DeltaFactor/index.html">https://t-ozaki.issp.u-tokyo.ac.jp/vpspao2019/DeltaFactor/index.html.
This is the OpenMX database of single atoms using standard basis sets. #OpenMX #atom #benchmark #standard #first-principles #DFT #GGA-PBE #CohesiveEnergy
Analytic continuation (AC) from the imaginary-time Green’s function to the spectral function is a crucial process for numerical studies of the dynamical properties of quantum many-body systems. This process, however, is an ill-posed problem; that is, the obtained spectrum is unstable against the noise of the Green’s function. Though several numerical methods have been developed, each of them has its own advantages and disadvantages. The sparse modeling (SpM) AC method, for example, is robust against the noise of the Green’s function but suffers from unphysical oscillations in the low energy region. We propose a new method that combines the SpM AC with the Pade approximation. This combination, called SpM-Pade, inherits robustness against noise from SpM and low-energy accuracy from Pade, compensating for the disadvantages of each. We demonstrate that the SpMPad´e method yields low-variance and low-biased results with almost the same computational cost as that of the SpM method.