Yoshifumi Nishimura

Dcdftbmd: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations

Hiromi Nakai, Yoshifumi Nishimura, H. Nakai, 2019, J. Comput. Chem..

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and massively parallel computation

Masato Kobayashi, Hiromi Nakai, Yoshifumi Nishimura, 2016, J. Comput. Chem..

Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide‐and‐conquer density‐functional tight‐binding calculations

Hiromi Nakai, Yoshifumi Nishimura, H. Nakai, 2018, J. Comput. Chem..

Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications

Yoshifumi Nishimura, Hiromi Nakai, Mayu Inamori, 2020, J. Comput. Chem..

Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations

Yoshifumi Nishimura, Hiromi Nakai, H. Nakai, 2020, J. Comput. Chem..

GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding

Yoshifumi Nishimura, Hiromi Nakai, Takeshi Yoshikawa, 2019, J. Comput. Chem..

Automatized Parameterization of DFTB Using Particle Swarm Optimization.

Yoshifumi Nishimura, Stephan Irle, Chien-Pin Chou, 2016, Journal of chemical theory and computation.