Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method : Case for Proton Diffusion on Pt(111) Surface

Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b12439 ◽

2016 ◽

Vol 120 (1) ◽

pp. 217-221 ◽

Cited By ~ 29

Author(s):

Hiromi Nakai ◽

Aditya Wibawa Sakti ◽

Yoshifumi Nishimura

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Water System ◽

Bulk Water ◽

Divide And Conquer ◽

Proton Diffusion ◽

Dynamics Simulations

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

10.1002/jcc.26217 ◽

2020 ◽

Vol 41 (19) ◽

pp. 1759-1772

Author(s):

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Divide And Conquer

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

10.1002/jcc.24419 ◽

2016 ◽

Vol 37 (21) ◽

pp. 1983-1992 ◽

Cited By ~ 56

Author(s):

Hiroaki Nishizawa ◽

Yoshifumi Nishimura ◽

Masato Kobayashi ◽

Stephan Irle ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Quantum Mechanical Molecular Dynamics

Parallel Computation ◽

Density Functional ◽

Tight Binding ◽

Divide And Conquer ◽

Massively Parallel ◽

Quantum Mechanical ◽

Dynamics Simulations ◽

Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2Chemical Absorption in Aqueous Amine Solution

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20170142 ◽

2017 ◽

Vol 90 (11) ◽

pp. 1230-1235 ◽

Cited By ~ 27

Author(s):

Aditya Wibawa Sakti ◽

Yoshifumi Nishimura ◽

Hiroshi Sato ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Divide And Conquer ◽

Amine Solution

Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20170356 ◽

2018 ◽

Vol 91 (2) ◽

pp. 318-318

Author(s):

Aditya Wibawa Sakti ◽

Yoshifumi Nishimura ◽

Hiroshi Sato ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Divide And Conquer ◽

Chemical Absorption ◽

Amine Solution

Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b10664 ◽

2017 ◽

Vol 122 (1) ◽

pp. 33-40 ◽

Cited By ~ 11

Author(s):

Aditya Wibawa Sakti ◽

Yoshifumi Nishimura ◽

Chien-Pin Chou ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Proton Diffusion ◽

Dynamics Simulations

Recent Advances in Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Simulations (DC-DFTB-MD)

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2015-0031 ◽

2015 ◽

Vol 14 (3) ◽

pp. 43-46 ◽

Cited By ~ 2

Author(s):

Yoshifumi NISHIMURA ◽

Takeaki KAIHO ◽

Hiromi NAKAI

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Divide And Conquer ◽

Recent Advances ◽

Dynamics Simulations

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

10.1002/jcc.25804 ◽

2019 ◽

Vol 40 (15) ◽

pp. 1538-1549 ◽

Cited By ~ 16

Author(s):

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Quantum Mechanical Molecular Dynamics

Density Functional ◽

Tight Binding ◽

Divide And Conquer ◽

Quantum Mechanical ◽

System Quantum ◽

Dynamics Simulations ◽

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01268 ◽

2020 ◽

Vol 16 (4) ◽

pp. 2369-2378 ◽

Cited By ~ 7

Author(s):

Nana Komoto ◽

Takeshi Yoshikawa ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Excited States ◽

Long Range ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Divide And Conquer ◽

Dynamics Simulation ◽

Tight Binding Method

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

10.1002/jcc.26053 ◽

2019 ◽

Vol 40 (31) ◽

pp. 2778-2786 ◽

Cited By ~ 5

Author(s):

Takeshi Yoshikawa ◽

Nana Komoto ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Excited State ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Time Dependent ◽

Divide And Conquer ◽

Simulation Based ◽

Dependent Density