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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31371-31396

2015

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Libxc: A library of exchange and correlation functionals for density functional theory

Computer physics communications, 2012-10, Vol.183 (10), p.2272-2281

2012

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Light-matter interactions within the Ehrenfest-Maxwell-Pauli-Kohn-Sham framework: fundamentals, implementation, and nano-optical applications

Advances in physics, 2019-10, Vol.68 (4), p.225-333

2019

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Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

Journal of physics. Condensed matter, 2012-06, Vol.24 (23), p.233202-233202

2012

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Recent developments in libxc — A comprehensive library of functionals for density functional theory

SoftwareX, 2018-01, Vol.7, p.1-5

2018

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Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

Physical review. B, Condensed matter and materials physics, 2014-02, Vol.89 (6), Article 064305

2014

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Density-based mixing parameter for hybrid functionals

Physical review. B, Condensed matter and materials physics, 2011-01, Vol.83 (3), Article 035119

2011

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Self-consistent DFT + U method for real-space time-dependent density functional theory calculations

Physical review. B, 2017-12, Vol.96 (24), Article 245133

2017

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Insights into colour-tuning of chlorophyll optical response in green plants

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (40), p.26599-26606

2015

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Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

Computer physics communications, 2008-04, Vol.178 (7), p.524-534

2008

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Finite-Size Effects in the Absorption Spectra of a Single-Wall Carbon Nanotube

Journal of physical chemistry. C, 2016-08, Vol.120 (32), p.18268-18274

2016

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Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory

Journal of chemical theory and computation, 2015-05, Vol.11 (5), p.2221-2233

2015

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First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters

Computational and theoretical chemistry, 2021-10, Vol.1204, p.113372, Article 113372

2021

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A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

Journal of computational chemistry, 2014-03, Vol.35 (6), p.427-444

2014

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Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2013-02, Vol.87 (7), Article 075121

2013

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Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5625-5629

2014

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octopus: a tool for the application of time-dependent density functional theory

Physica Status Solidi (b), 2006-09, Vol.243 (11), p.2465-2488

2006

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Optical and Magnetic Excitations of Metal-Encapsulating Si Cages: A Systematic Study by Time-Dependent Density Functional Theory

Journal of physical chemistry. C, 2014-05, Vol.118 (21), p.11377-11384

2014

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Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

npj computational materials, 2017-11, Vol.3 (1), p.1-9, Article 46

2017

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Evaluation of Power Transformer Thermal Performance and Optical Sensor Positioning Using CFD Simulations and Temperature Rise Test

IEEE transactions on instrumentation and measurement, 2023, Vol.72, p.1-11

2023

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Transistor Count Reduction by Gate Merging

IEEE transactions on circuits and systems. I, Regular papers, 2019-06, Vol.66 (6), p.2175-2187

2019

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Evaluation of deep‐learning image reconstruction for chest CT examinations at two different dose levels

Journal of applied clinical medical physics, 2023-03, Vol.24 (3), p.e13871-n/a

2023

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3D structural prediction, analysis and validation of Sars-Cov-2 protein molecules

CLEI electronic journal, 2022-05, Vol.25 (2)

2022

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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Libxc: A library of exchange and correlation functionals for density functional theory

Light-matter interactions within the Ehrenfest-Maxwell-Pauli-Kohn-Sham framework: fundamentals, implementation, and nano-optical applications

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

Recent developments in libxc — A comprehensive library of functionals for density functional theory

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

Density-based mixing parameter for hybrid functionals

Self-consistent DFT + U method for real-space time-dependent density functional theory calculations

Insights into colour-tuning of chlorophyll optical response in green plants

The CECAM electronic structure library and the modular software development paradigm

Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

Finite-Size Effects in the Absorption Spectra of a Single-Wall Carbon Nanotube

Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory

First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters

A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities

octopus: a tool for the application of time-dependent density functional theory

Optical and Magnetic Excitations of Metal-Encapsulating Si Cages: A Systematic Study by Time-Dependent Density Functional Theory

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

Evaluation of Power Transformer Thermal Performance and Optical Sensor Positioning Using CFD Simulations and Temperature Rise Test

Transistor Count Reduction by Gate Merging

Evaluation of deep‐learning image reconstruction for chest CT examinations at two different dose levels

3D structural prediction, analysis and validation of Sars-Cov-2 protein molecules

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