Browse by UCL people
Group by: Type | Date
Number of items: 63.
Article
Arita, M;
Arapan, S;
Bowler, DR;
Miyazaki, T;
(2014)
Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer.
Journal of Advanced Simulation in Science and Engineering
, 1
(1)
pp. 87-97.
10.15748/jasse.1.87.
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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;
Bowler, DR;
(2021)
Origin of Ferroelectric Domain Wall Alignment with Surface Trenches in Ultrathin Films.
Physical Review Letters
, 127
, Article 247601. 10.1103/PhysRevLett.127.247601.
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Baker, JS;
Bowler, DR;
(2020)
Polar Morphologies from First Principles: PbTiO₃ Films on SrTiO₃ Substrates and the p(2 × Λ) Surface Reconstruction.
Advanced Theory and Simulations
, Article 2000154. 10.1002/adts.202000154.
(In press).
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Baker, JS;
Bowler, DR;
(2019)
First-principles soft-mode lattice dynamics of PbZr₀.₅Ti₀.₅O₃ and shortcomings of the virtual crystal approximation.
Physical Review B
, 100
(22)
, Article 224305. 10.1103/PhysRevB.100.224305.
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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;
(2018)
Building bridges: matching density functional theory with experiment.
Contemporary Physics
, 59
(4)
pp. 377-390.
10.1080/00107514.2019.1578079.
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Bowler, DR;
(2016)
Density functional theory: a tale of success in three codes.
Journal of Physics: Condensed Matter
, 28
(42)
10.1088/0953-8984/28/42/421001.
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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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Bowler, MG;
Bowler, DR;
Bowler, MW;
(2017)
Raoult's law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments.
Journal of Applied Crystallography
, 50
(2)
pp. 631-638.
10.1107/S1600576717003636.
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Brazdova, V;
Bowler, DR;
Sinthiptharakoon, K;
Studer, P;
Rahnejat, A;
Curson, NJ;
Schofield, SR;
(2017)
Exact location of dopants below the Si(001): H surface from scanning tunneling microscopy and density functional theory.
Physical Review B
, 95
(7)
, Article 075408. 10.1103/PhysRevB.95.075408.
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Gavini, V;
Baroni, S;
Blum, V;
Bowler, DR;
Buccheri, A;
Chelikowsky, JR;
Das, S;
... Perez, D; + view all
(2023)
Roadmap on electronic structure codes in the exascale era.
Modelling and Simulation in Materials Science and Engineering
, 31
(6)
, Article 063301. 10.1088/1361-651X/acdf06.
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Hara, Taichi;
Kusaba, Akira;
Kangawa, Yoshihiro;
Kuboyama, Tetsuji;
Bowler, David;
Kawka, Karol;
Kempisty, Pawel;
(2025)
Exploration of Stable Atomic Configurations in Graphene-like BCN Systems by Density Functional Theory and Bayesian Optimization.
Crystal Growth and Design
, 25
(16)
pp. 6719-6726.
10.1021/acs.cgd.5c00703.
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Hildebrand, B;
Didiot, C;
Novello, AM;
Monney, G;
Scarfato, A;
Ubaldini, A;
Berger, H;
... Aebi, P; + view all
(2014)
Doping Nature of Native Defects in 1T-TiSe2.
Physical Review Letters
, 112
, Article 197001. 10.1103/PhysRevLett.112.197001.
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Hildebrand, B;
Jaouen, T;
Didiot, C;
Razzoli, E;
Monney, G;
Mottas, M-L;
Ubaldini, A;
... Aebi, P; + view all
(2016)
Short-range phase coherence and origin of the 1T-TiSe2 charge density wave.
Physical Review B
, 93
(12)
, Article 125140. 10.1103/PhysRevB.93.125140.
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Hildebrand, B;
Jaouen, T;
Didiot, C;
Razzoli, E;
Monney, G;
Mottas, ML;
Vanini, F;
... Aebi, P; + view all
(2017)
Local resilience of the 1T-TiSe2 charge density wave to Ti self-doping.
Physical Review B - Condensed Matter and Materials Physics
, 95
(8)
, Article 081104. 10.1103/PhysRevB.95.081104.
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Hildebrand, B;
Jaouen, T;
Mottas, M-L;
Monney, G;
Barreteau, C;
Giannini, E;
Bowler, DR;
(2018)
Local Real-Space View of the Achiral 1T-TiSe2 2 x 2 x 2 Charge Density Wave.
Physical Review Letters
, 120
(13)
10.1103/PhysRevLett.120.136404.
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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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Iwaya, K;
Bowler, DR;
Brazdova, V;
Ferreira da Silva, A;
Renner, C;
Wu, W;
Fisher, AJ;
... Aeppli, G; + view all
(2013)
Half-filled orbital and unconventional geometry of a common dopant in Si(001).
PHYSICAL REVIEW B
, 88
(3)
, Article 035440. 10.1103/PhysRevB.88.035440.
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Kirkham, CJ;
Longobardi, M;
Koester, SA;
Renner, C;
Bowler, DR;
(2017)
Subatomic electronic feature from dynamic motion of Si dimer defects in Bi nanolines on Si(001).
Physical Review B
, 96
(7)
, Article 075304. 10.1103/PhysRevB.96.075304.
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Klimeš, J;
Bowler, DR;
Michaelides, A;
(2013)
Understanding the role of ions and water molecules in the NaCl dissolution process.
J Chem Phys
, 139
(23)
234702 - ?.
10.1063/1.4840675.
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Kumarasinghe, C;
Bowler, DR;
(2019)
DFT study of undoped and As-doped Si nanowires approaching the bulk limit.
Journal of Physics: Condensed Matter
, 32
(3)
, Article 035304. 10.1088/1361-648X/ab4b3c.
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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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Longobardi, M;
Kirkham, CJ;
Villarreal, R;
Koster, SA;
Bowler, DR;
Renner, C;
(2017)
Electronic coupling between Bi nanolines and the Si(001) substrate: An experimental and theoretical study.
Physical Review B
, 96
(23)
, Article 235421. 10.1103/PhysRevB.96.235421.
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Mottas, M-L;
Jaouen, T;
Hildebrand, B;
Rumo, M;
Vanini, F;
Razzoli, E;
Giannini, E;
... Aebi, P; + view all
(2019)
Semimetal-to-semiconductor transition and charge-density-wave suppression in 1T-TiSe2-xSx single crystals.
Physical Review B
, 99
(15)
, Article 155103. 10.1103/PhysRevB.99.155103.
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Murata, Koichi;
Yagi, Shuhei;
Kanazawa, Takashi;
Tsubomatsu, Satoshi;
Kirkham, Christopher;
Nittoh, Koh-ichi;
Bowler, David R;
(2022)
Activation of two dopants, Bi and Er in delta-doped layer in Si crystal.
Nano Futures
, 5
(4)
, Article 045005. 10.1088/2399-1984/ac421d.
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Murata, K;
Kirkham, C;
Shimomura, M;
Nitta, K;
Uruga, T;
Terada, Y;
Nittoh, K-I;
... Miki, K; + view all
(2017)
Dopant activation mechanism of Bi wire- δ -doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory.
Journal of Physics: Condensed Matter
, 29
(15)
, Article 155001. 10.1088/1361-648X/aa6180.
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Murata, K;
Kirkham, C;
Tsubomatsu, S;
Kanazawa, T;
Nitta, K;
Terada, Y;
Uruga, T;
... Miki, K; + view all
(2018)
Atomic layer doping of Mn magnetic impurities from surface chains at a Ge/Si hetero-interface.
Nanoscale
, 10
(1)
pp. 295-301.
10.1039/c7nr07177a.
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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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Novello, AM;
Hildebrand, B;
Scarfato, A;
Didiot, C;
Monney, G;
Ubaldini, A;
Berger, H;
... Renner, C; + view all
(2015)
Scanning tunneling microscopy of the charge density wave in 1T-TiSe2 in the presence of single atom defects.
Physical Review B
, 92
(8)
, Article 081101(R). 10.1103/PhysRevB.92.081101.
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Novello, AM;
Spera, M;
Scarfato, A;
Ubaldini, A;
Giannini, E;
Bowler, DR;
Renner, C;
(2017)
Stripe and Short Range Order in the Charge Density Wave of 1T-CuxTiSe2.
Physical Review Letters
, 118
(1)
, Article 017002. 10.1103/PhysRevLett.118.017002.
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O'Rourke, C;
Bowler, DR;
(2015)
Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation.
Journal of Chemical Physics
, 143
(10)
, Article 102801. 10.1063/1.4919128.
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O'Rourke, C;
Bowler, DR;
(2014)
DSSC anchoring groups: a surface dependent decision.
Journal of Physics: Condensed Matter
, 26
(19)
, Article 195302. 10.1088/0953-8984/26/19/195302.
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O'Rourke, C;
Bowler, DR;
(2014)
Intrinsic Oxygen Vacancy and Extrinsic Aluminum Dopant Interplay: A Route to the Restoration of Defective TiO2.
Journal of Physical Chemistry C
, 118
(14)
pp. 7261-7271.
10.1021/jp407736f.
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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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Oviedo, J;
Bowler, DR;
Gillan, MJ;
(2002)
A first principles study of sub-monolayer Ge on Si(001).
SURF SCI
, 515
(2-3)
483 - 490.
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Owen, J.H.G.;
Miki, K.;
Koh, H.;
Yeom, H.W.;
Bowler, D.R.;
(2002)
Stress relief as the driving force for self-assembled Bi nanolines.
Physical Review Letters
, 88
(22)
226104-1-226104-4.
10.1103/PhysRevLett.88.226104.
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Owen, JHG;
Miki, K;
Koh, H;
Yeom, HW;
Bowler, DR;
(2002)
Stress relief as the driving force for self-assembled Bi nanolines.
PHYS REV LETT
, 88
(22)
, Article 226104. 10.1103/PhysRevLett.88.226104.
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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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Sagisaka, Keisuke;
Kusawake, Tomoko;
Bowler, David R;
Ohno, Shinya;
(2023)
Emergence of metallic surface states and negative differential conductance in thin β-FeSi₂ films on Si(001).
Journal of Physics: Condensed Matter
, 35
(13)
, Article 135001. 10.1088/1361-648X/acb628.
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Sagisaka, K;
Nara, J;
Bowler, D;
(2017)
Importance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabs.
Journal of Physics: Condensed Matter
, 29
(14)
, Article 145502. 10.1088/1361-648X/aa5f91.
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Schofield, SR;
Studer, P;
Hirjibehedin, CF;
Curson, NJ;
Aeppli, G;
Bowler, DR;
(2013)
Quantum engineering at the silicon surface using dangling bonds.
Nat Commun
, 4
, Article 1649. 10.1038/ncomms2679.
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Shenton, JK;
Bowler, DR;
Cheah, WL;
(2019)
Influence of crystal structure on charge carrier effective masses in BiFeO₃.
Physical Review B
, 100
(8)
, Article 085120. 10.1103/PhysRevB.100.085120.
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Shenton, JK;
Bowler, DR;
Cheah, WL;
(2017)
Effects of the Hubbard U on density functional-based predictions of BiFeO3 properties.
Journal of Physics: Condensed Matter
, 29
(44)
, Article 445501. 10.1088/1361-648X/aa8935.
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Sinthiptharakoon, K;
Schofield, SR;
Studer, P;
Brazdova, V;
Hirjibehedin, CF;
Bowler, DR;
Curson, NJ;
(2014)
Investigating individual arsenic dopant atoms in silicon using low-temperature scanning tunnelling microscopy.
JOURNAL OF PHYSICS-CONDENSED MATTER
, 26
(1)
, Article ARTN 012001. 10.1088/0953-8984/26/1/012001.
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Smith, Richard;
Bowler, David R;
(2018)
Reaction paths of alane dissociation on the Si(001) surface.
Journal of Physics: Condensed Matter
, 30
(10)
, Article 105002. 10.1088/1361-648X/aaaa91.
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Smith, R;
Bowler, DR;
(2017)
Alane adsorption and dissociation on the Si(001) surface.
Journal of Physics: Condensed Matter
, 29
(39)
, Article 395001. 10.1088/1361-648X/aa7e48.
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Smith, R;
Brázdová, V;
Bowler, DR;
(2014)
Hydrogen adsorption and diffusion around Si(0 0 1)/Si(1 1 0) corners in nanostructures.
Journal of Physics: Condensed Matter
, 26
(29)
, Article 295301. 10.1088/0953-8984/26/29/295301.
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Spera, M;
Scarfato, A;
Pásztor, A;
Giannini, E;
Bowler, DR;
Renner, C;
(2020)
Insight into the Charge Density Wave Gap from Contrast Inversion in Topographic STM Images.
Physical Review Letters
, 125
(26)
, Article 267603. 10.1103/PhysRevLett.125.267603.
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Terranova, U;
Bowler, DR;
(2013)
Delta Self-Consistent Field Method for Natural Anthocyanidin Dyes.
Journal of Chemical Theory and Computation
, 9
(7)
pp. 3181-3188.
10.1021/ct400356k.
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Truflandier, LA;
Dianzinga, RM;
Bowler, DR;
(2020)
Notes on density matrix perturbation theory.
The Journal of Chemical Physics
, 153
(16)
, Article 164105. 10.1063/5.0022244.
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Truflandier, LA;
Dianzinga, RM;
Bowler, DR;
(2016)
Communication: Generalized canonical purification for density matrix minimization.
Journal of Chemical Physics
, 144
(9)
, Article 091102. 10.1063/1.4943213.
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Villarreal, R;
Kirkham, CJ;
Scarfato, A;
Bowler, DR;
Renner, C;
(2019)
Towards surface diffusion potential mapping on atomic length scale.
Journal of Applied Physics
, 125
(18)
, Article 184301. 10.1063/1.5091736.
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Villarreal, R;
Longobardi, M;
Köster, SA;
Kirkham, CJ;
Bowler, D;
Renner, C;
(2015)
Structure of Self-Assembled Mn Atom Chains on Si(001).
Physical Review Letters
, 115
(25)
, Article 256104. 10.1103/PhysRevLett.115.256104.
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Proceedings paper
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Horsfield, AP;
Finnis, M;
Foulkes, M;
LePage, J;
Mason, D;
Race, C;
Sutton, AP;
... Sanchez, CG; + view all
(2008)
Correlated electron-ion dynamics in metallic systems.
In:
Computational Materials Science.
(pp. 16 - 20).
Elsevier Science BV
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Thesis
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Poulton, J.T.L.;
(2020)
A Density Functional Theory Study on the properties of Dopants in Silicon Nanostructures.
Doctoral thesis (Ph.D), UCL (University College London).
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Shenton, John Kane;
(2018)
First-principles investigations of structure-function relationships in bismuth ferrite.
Doctoral thesis (Ph.D), UCL (University College London).
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