・はじめに H-waveは遍歴電子系を非制限Hartree-Fock法によって近似する計算ライブラリです。実空間/波数空間の両方に対応しており、量子モンテカルロ法などと比べた時、（１）負符号問題が発生しない（２）計算コス…続きを読む
H-waveによる三次元Hubbard模型の有限温度での磁気モーメント
・はじめに H-waveは遍歴電子系を非制限Hartree-Fock法によって近似する計算ライブラリです。実空間/波数空間の両方に対応しており、量子モンテカルロ法などと比べた時、（１）負符号問題が発生しない（２）計算コス…続きを読む
Ab initio phonon calculation for Ca5Ir3O12
ISSP Activity Report 2019, p. 66-67…続きを読む
Atomic and electronic structures of intermetallic compound catalysts
ISSP Activity Report 2019, p. 162…続きを読む
Ab Initio Calculation of High-Rate Deposition of Copper Film by Low-Pressure Chemical Vapor Deposition with CuI on Ru Substrate
ISSP Activity Report 2019, p. 158…続きを読む
First principles study on leaking current at a dislocation in doped semiconductors
ISSP Activity Report 2019, p. 151-152…続きを読む
First Principles Calculation of 2-Dimensional Silicides Formed on Nickel Surfaces
ISSP Activity Report 2019, p. 181-182…続きを読む
First-principles Theoretical Study of Chemical Reactions in Heterogeneous Catalysts
ISSP Activity Report 2019, p. 95-96…続きを読む
Mechanisms of Semiconductor Interface Formation and its Electronic Properties based on Quantum Theory
ISSP Activity Report 2019, p. 44-46…続きを読む
Ab initio derivation of effective low-energy model of Ca5Ir3O12
ISSP Activity Report 2019, p. 68-69…続きを読む