事例・論文
Systematic analysis of ab initio low-energy effective Hamiltonians for Pd(dmit)2 molecular conductors
ISSP Activity Report 2020, p. 189-190…続きを読む
現在アプリ掲載数323件
お問合せ / アプリ掲載依頼RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials. It is able to calculate the maximally localized Wannier functions, the RPA response functions, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band calculation using norm-conserving pseudopotentials with plane-wave basis sets. Utilities which convert a result of xTAPP or Quantum ESPRESSO to an input for RESPACK are prepared. The software has been used successfully for a wide range of materials such as metals, semiconductors, transition-metal compounds, </ span>and organic compounds. It supports OpenMP / MPI parallelization.
ISSP Activity Report 2020, p. 189-190…続きを読む