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Single-electron induced surface plasmons on a topological nanoparticle

Nature communications, 2016-08, Vol.7 (1), p.12375-12375, Article 12375

2016

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Solvent Effects on Electronic Excitations of an Organic Chromophore

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1853-1861

2016

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Are the structures of twist grain boundaries in silicon ordered at 0 K?

Physical review letters, 2006-02, Vol.96 (5), p.055505-055505, Article 055505

2006

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Stacking faults and the -surface on first-order pyramidal planes in -titanium

Philosophical magazine (Abingdon, England), 2017-05, Vol.97 (14), p.1129-1143

2017

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Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

The Journal of chemical physics, 2010-09, Vol.133 (11), p.114111-114111

2010

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Methods for calculating forces within quantum Monte Carlo simulations

Journal of physics. Condensed matter, 2010-02, Vol.22 (7), p.074202-074202

2010

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Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124504-124504

2017

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Density kernel optimization in the ONETEP code

Journal of physics. Condensed matter, 2008-07, Vol.20 (29), p.294207-294207 (7)

2008

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Truncated spherical-wave basis set for first-principles pseudopotential calculations

Journal of physics. A, Mathematical and theoretical, 2010-11, Vol.43 (46), p.465205

2010

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Structural relaxations in electronically excited poly(para-phenylene)

Physical review letters, 2004-09, Vol.93 (11), p.116401.1-116401.4, Article 116401

2004

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Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

Journal of physics. Condensed matter, 2020-05, Vol.32 (30)

2020

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Introductory Remarks: Linear Scaling Methods

Journal of physics. Condensed matter, 2008-07, Vol.20 (29), p.290301

2008

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Linear-scaling time-dependent density-functional theory in the linear response formalism

The Journal of chemical physics, 2013-08, Vol.139 (6), p.064104-064104

2013

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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study

Journal of physics. Condensed matter, 2016-02, Vol.28 (7), p.074003-074003

2016

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Comment on “Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium” [J. Chem. Phys. 145, 154102 (2016)]

The Journal of chemical physics, 2017-07, Vol.147 (1), p.017101-017101

2017

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Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

The Journal of chemical physics, 2015-11, Vol.143 (20), p.204107-204107

2015

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Implicit and explicit host effects on excitons in pentacene derivatives

The Journal of chemical physics, 2018-03, Vol.148 (10), p.104108-104108

2018

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Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

Computer physics communications, 2009-07, Vol.180 (7), p.1041-1053

2009

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Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

Journal of physics. Condensed matter, 2016-05, Vol.28 (19), p.195202-195211

2016

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Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]

The Journal of chemical physics, 2016-06, Vol.144 (21), p.219902-219902

2016

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Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale

Chemical communications (Cambridge, England), 2014-06, Vol.50 (51), p.6744-6747

2014

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Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations

Computer physics communications, 2001-02, Vol.134 (1), p.33-40

2001

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Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ

Chemical physics letters, 2006-05, Vol.422 (4), p.345-349

2006

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Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional

Solid state communications, 1998-11, Vol.108 (10), p.737-741

1998

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Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

Materialia, 2020-03, Vol.9, p.100555, Article 100555

2020

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Single-electron induced surface plasmons on a topological nanoparticle

Solvent Effects on Electronic Excitations of an Organic Chromophore

Are the structures of twist grain boundaries in silicon ordered at 0 K?

Stacking faults and the -surface on first-order pyramidal planes in -titanium

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

Methods for calculating forces within quantum Monte Carlo simulations

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

Density kernel optimization in the ONETEP code

Truncated spherical-wave basis set for first-principles pseudopotential calculations

Structural relaxations in electronically excited poly(para-phenylene)

Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

Introductory Remarks: Linear Scaling Methods

Linear-scaling time-dependent density-functional theory in the linear response formalism

The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study

Comment on “Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium” [J. Chem. Phys. 145, 154102 (2016)]

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

Implicit and explicit host effects on excitons in pentacene derivatives

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale

Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations

Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ

Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional

Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

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