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Number of items: 14.
Article
Arita, M;
Bowler, DR;
Miyazaki, T;
(2014)
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms.
Journal of Chemical Theory and Computation
, 10
(12)
pp. 5419-5425.
10.1021/ct500847y.
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Baker, JS;
Miyazki, T;
Bowler, DR;
(2020)
The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO3 perovskites.
Electronic Structure
, 2
(2)
, Article 025002. 10.1088/2516-1075/ab950e.
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Bowler, DR;
Baker, JS;
Poulton, JTL;
Mujahed, SY;
Lin, J;
Yadav, S;
Raza, Z;
(2019)
Highly accurate local basis sets for large-scale DFT calculations in conquest.
Japanese Journal of Applied Physics
, 58
(10)
, Article 100503. 10.7567/1347-4065/ab45af.
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Hirakawa, T;
Bowler, DR;
Miyazaki, T;
Morikawa, Y;
Truflandier, LA;
(2020)
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs.
Journal of Computational Chemistry
, 41
(22)
pp. 1973-1984.
10.1002/jcc.26367.
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Hirakawa, T;
Suzuki, T;
Bowler, DR;
Miyazaki, T;
(2017)
Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.
Journal of Physics: Condensed Matter
, 29
(40)
, Article 405901. 10.1088/1361-648X/aa810d.
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Li, Y;
Buerkle, M;
Li, G;
Rostamian, A;
Wang, H;
Wang, Z;
Bowler, DR;
... Tao, N; + view all
(2019)
Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport.
Nature Materials
, 18
pp. 357-363.
10.1038/s41563-018-0280-5.
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Nakata, Ayako;
Bowler, David R;
Miyazaki, Tsuyoshi;
(2022)
Large-Scale DFT Methods for Calculations of Materials with Complex Structures.
Journal of the Physical Society of Japan
, 91
(9)
, Article 091011. 10.7566/JPSJ.91.091011.
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Nakata, A;
Baker, JS;
Mujahed, SY;
Poulton, JTL;
Arapan, S;
Lin, J;
Raza, Z;
... Bowler, DR; + view all
(2020)
Large scale and linear scaling DFT with the CONQUEST code.
The Journal of Chemical Physics
, 152
(16)
, Article 164112. 10.1063/5.0005074.
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Nakata, A;
Bowler, DR;
Miyazaki, T;
(2015)
Optimized multi-site local orbitals in the large-scale DFT program CONQUEST.
Physical Chemistry Chemical Physics
, 17
(47)
pp. 31427-31433.
10.1039/c5cp00934k.
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Nakata, A;
Bowler, DR;
Miyazaki, T;
(2014)
Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST.
Journal of Chemical Theory and Computation
, 10
(11)
pp. 4813-4822.
10.1021/ct5004934.
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Nakata, A;
Futamura, Y;
Sakurai, T;
Bowler, DR;
Miyazaki, T;
(2017)
Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory.
Journal of Chemical Theory and Computation
, 13
(9)
pp. 4146-4153.
10.1021/acs.jctc.7b00385.
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O'Rourke, C;
Mujahed, S;
Kumarasinghe, C;
Miyazaki, T;
Bowler, DR;
(2018)
Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell Nanowires.
Journal of Physics: Condensed Matter
, 30
(46)
, Article 465303. 10.1088/1361-648X/aae617.
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Otsuka, T;
Taiji, M;
Bowler, DR;
Miyazaki, T;
(2016)
Linear-scaling first-principles molecular dynamics of complex biological systems with the CONQUEST code.
Japanese Journal of Applied Physics
, 55
(11)
, Article 1102B1. 10.7567/JJAP.55.1102B1.
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Romero-Muñiz, C;
Nakata, A;
Pou, P;
Bowler, DR;
Miyazaki, T;
Pérez, R;
(2018)
High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces.
Journal of Physics: Condensed Matter
, 30
(50)
, Article 505901. 10.1088/1361-648X/aaec4c.
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