Methods in electronic structure calculations DR Bowler, T Miyazaki
Reports on Progress in Physics 75 (3), 036503, 2012
544 2012 Recent progress in linear scaling ab initio electronic structure techniques DR Bowler, T Miyazaki, MJ Gillan
Journal of Physics: Condensed Matter 14 (11), 2781, 2002
229 2002 Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport Y Li, M Buerkle, G Li, A Rostamian, H Wang, Z Wang, DR Bowler, ...
Nature materials 18 (4), 357-363, 2019
196 2019 Calculations for millions of atoms with density functional theory: linear scaling shows its potential DR Bowler, T Miyazaki
Journal of Physics: Condensed Matter 22 (7), 074207, 2010
190 2010 Recent progress with large‐scale ab initio calculations: the CONQUEST code DR Bowler, R Choudhury, MJ Gillan, T Miyazaki
physica status solidi (b) 243 (5), 989-1000, 2006
172 2006 First-Principles Study of Electronic Structure in α-(BEDT-TTF)2 I3 at Ambient Pressure and with Uniaxial Strain H Kino, T Miyazaki
Journal of the Physical Society of Japan 75 (3), 034704, 2006
162 2006 Order-N first-principles calculations with the conquest code MJ Gillan, DR Bowler, AS Torralba, T Miyazaki
Computer physics communications 177 (1-2), 14-18, 2007
100 2007 Inverse versus normal NiAs structures as high-pressure phases of FeO and MnO Z Fang, K Terakura, H Sawada, T Miyazaki, I Solovyev
Physical review letters 81 (5), 1027, 1998
88 1998 Large scale and linear scaling DFT with the CONQUEST code A Nakata, JS Baker, SY Mujahed, JTL Poulton, S Arapan, J Lin, Z Raza, ...
The Journal of chemical physics 152 (16), 2020
83 2020 Parallel sparse matrix multiplication for linear scaling electronic structure calculations DR Bowler, T Miyazaki, MJ Gillan
Computer physics communications 137 (2), 255-273, 2001
69 2001 First-principles theoretical study of metallic states of DCNQI-(Cu, Ag) systems: Simplicity and variety in complex systems T Miyazaki, K Terakura, Y Morikawa, T Yamasaki
Physical review letters 74 (25), 5104, 1995
69 1995 Stable and efficient linear scaling first-principles molecular dynamics for 10000+ atoms M Arita, DR Bowler, T Miyazaki
Journal of Chemical Theory and Computation 10 (12), 5419-5425, 2014
63 2014 Pseudo-atomic orbitals as basis sets for the O (N) DFT code CONQUEST AS Torralba, M Todorović, V Brázdová, R Choudhury, T Miyazaki, ...
Journal of Physics: Condensed Matter 20 (29), 294206, 2008
62 2008 First-principles theoretical study of metallic states of DCNQI-(Cu, Ag, Li) systems T Miyazaki, K Terakura
Physical Review B 54 (15), 10452, 1996
60 1996 Emergence of the Dirac electron system in a single-component molecular conductor under high pressure R Kato, HB Cui, T Tsumuraya, T Miyazaki, Y Suzumura
Journal of the American Chemical Society 139 (5), 1770-1773, 2017
58 2017 Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals T Miyazaki, DR Bowler, R Choudhury, MJ Gillan
The Journal of chemical physics 121 (13), 6186-6194, 2004
53 2004 First-principles study of the electronic structure of the organic solids ( and Pd): Role of dimerization and the stability of the formation of a … T Miyazaki, T Ohno
Physical Review B 59 (8), R5269, 1999
51 1999 Linear scaling constrained density functional theory in CONQUEST AMP Sena, T Miyazaki, DR Bowler
Journal of Chemical Theory and Computation 7 (4), 884-889, 2011
43 2011 Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST T Otsuka, T Miyazaki, T Ohno, DR Bowler, MJ Gillan
Journal of Physics: Condensed Matter 20 (29), 294201, 2008
42 2008 Cation Dependence of the Electronic States in Molecular Triangular Lattice System β′ -X [Pd(dmit)2 ]2 : A First-Principles Study T Tsumuraya, H Seo, M Tsuchiizu, R Kato, T Miyazaki
Journal of the Physical Society of Japan 82 (3), 033709, 2013
39 2013