| Methods in electronic structure calculations DR Bowler, T Miyazaki Reports on Progress in Physics 75 (3), 036503, 2012 | 560 | 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 | 232 | 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 | 210 | 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 | 197 | 2010 |
| Recent progress with largescale ab initio calculations: the CONQUEST code DR Bowler, R Choudhury, MJ Gillan, T Miyazaki physica status solidi (b) 243 (5), 989-1000, 2006 | 178 | 2006 |
| First-Principles Study of Electronic Structure in α-(BEDT-TTF)2I3 at Ambient Pressure and with Uniaxial Strain H Kino, T Miyazaki Journal of the Physical Society of Japan 75 (3), 034704, 2006 | 165 | 2006 |
| 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 | 105 | 2020 |
| 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 | 101 | 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 | 89 | 1998 |
| 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 | 70 | 1995 |
| 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 |
| 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 | 64 | 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 | 64 | 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 | 61 | 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 | 60 | 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 | 57 | 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 | 50 | 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 | 45 | 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 | 43 | 2008 |
| Roadmap on electronic structure codes in the exascale era V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ... Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023 | 42 | 2023 |
