TRIQS/DFT tools

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

An interface tool for combining first-principles calculation based on density functional theory (DFT) and TRIQS, the application for dynamical mean-field theory (DMFT). By combining Wien2k and TRIQS, self-consistent DFT+DMFT calculation can be realized by this tool. One-shot DFT+DMFT calculation using band structures obtained by other first-principles applications is also possible.

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TURBOMOLE

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

Payware for the ab-initio quantum chemical calculation. This application preforms high-speed electronic structure calculation by introducing the RI approximation, and evaluates not only ground states but also excited states by various methods such as full RPA, TDDFT, CIS(D), CC2, ADC(2). It can also be used for evaluation of spectra data of infrared(IR), visible(Vis)/ultraviolet(UV), Raman, and circular dichroism spectroscopy.

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Tensordot

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Automatic generation tool for codes of tensor contraction. This tool can automatically generate codes of an optimal computing sequence for construction of a single tensor from a tensor network composed of tensors. Netcon algorithm proposed by Pfeifer et al. is used, and it is possible to search optimal solution quickly. Generated codes are available in Numpy and mptensor in Python.

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TAPIOCA

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

A tool of input-file preparation and visualization for xTAPP, an application of the first-principle calculation. By graphical user interface (GUI), this application helps xTAPP users for making input files, and visualizes results of wavefunctions, electron densities, and potential profiles into three-dimensional graphics from output files.

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Tecplot

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

Payware for visualization of computational fluid dynamics and general numerical simulation. This application provides an integrated environment for two- and three- dimensional graph drawing, and supports interactive visualization of data with many options such as slices, contours, and stream traces. It also supports visualization of large-scale data and efficient comparison between many data sets.

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TeNeS

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

A solver program for two dimensional quantum lattice model based on a projected entangled pair state wavefunction and the corner transfer matrix renormalization group method.
This works on a massively parallel machine because tensor operations are OpenMP/MPI parallelized.

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TINKER

  • Level of openness 0 ☆☆☆
  • Document quality 0 ☆☆☆

An open-source application for molecular dynamics. This application can perform molecular dynamics simulation of biopolymers and solvents consisting of a number of molecules/atoms. It implements a number of force field sets and algorithms, and supports parallel computing based on OpenMP. Java graphical user interface (GUI) is also included.

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