34 citations · 91 across the 12 of their papers we have counts for
4 papers · 1 filter
Unsupervised learning-based structural analysis: Search for a characteristic low-dimensional space by local structures in atomistic simulations
Ryo Tamura, Momo Matsuda, Jianbo Lin +3
Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Compl…
Efficient and Scalable Calculation of Complex Band Structure using Sakurai-Sugiura Method
Shigeru Iwase, Yasunori Futamura, Akira Imakura +2
Complex band structures (CBSs) are useful to characterize the static and dynamical electronic properties of materials. Despite the intensive developments, the first-principles calc…
Contour integral method for obtaining the self-energy matrices of electrodes in electron transport calculations
Shigeru Iwase, Yasunori Futamura, Akira Imakura +3
We propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce…
Efficient calculation of electronic structure using O(N) density functional theory
Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai +2
We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an effi…