(Q30316743)

17 June 2017

title

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

1 reference

17 June 2017

author

Joseba Alberdi-Rodriguez

Joseba Alberdi-Rodriguez

6

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Iris Theophilou

Iris Theophilou

8

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Matthieu Verstraete

Matthieu J Verstraete

10

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Nicole Helbig

Nicole Helbig

9

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Umberto De Giovannini

Umberto De Giovannini

3

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Alberto Castro

Alberto Castro

14

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Lorenzo Stella

Lorenzo Stella

11

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Fernando Nogueira

Fernando Nogueira

12

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Ángel Rubio Secades

Angel Rubio

16

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Alán Aspuru-Guzik

13

Alán Aspuru-Guzik

1 reference

17 June 2017

1

Xavier Andrade

1 reference

17 June 2017

15

Miguel A L Marques

1 reference

17 June 2017

Micael J. T. Oliveira

5

Micael J T Oliveira

1 reference

17 June 2017

David Strubbe

2

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17 June 2017

Ask Hjorth Larsen

4

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17 June 2017

Alejandro Varas

7

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17 June 2017

language of work or name

English

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publication date

27 February 2015

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full work available at URL

17 June 2017

25 November 2015

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number of pages

26

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based on heuristic

inferred from page(s)

http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00351b

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published in

Physical Chemistry Chemical Physics

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17 June 2017

volume

17

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17 June 2017

issue

47

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17 June 2017

page(s)

31371-31396

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http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP00351B#!divAbstract

17 June 2017

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Inhomogeneous Electron Gas

12 October 2017

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Insights into current limitations of density functional theory.

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Multiresolution quantum chemistry: basic theory and initial applications

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octopus: a first-principles tool for excited electron–ion dynamics

21 January 2018

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Application of compressed sensing to the simulation of atomic systems.

21 January 2018

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Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory.

21 January 2018

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Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics.

21 January 2018

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Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities.

21 January 2018

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Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids

21 January 2018

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Coupling of nonlocal potentials to electromagnetic fields.

21 January 2018

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Electronic excitations: density-functional versus many-body Green’s-function approaches

21 January 2018

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Excitation Energies from Time-Dependent Density-Functional Theory

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On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

21 January 2018

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Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

21 January 2018

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

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Structural relaxation made simple.

21 January 2018

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Visualizing basins of attraction for different minimization algorithms

21 January 2018

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Reconstruction of molecular orbital densities from photoemission data

21 January 2018

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Time-resolved holography with photoelectrons.

21 January 2018

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Hohenberg-Kohn theorem for the lowest-energy resonance of unbound systems.

21 January 2018

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Propagators for the time-dependent Kohn-Sham equations.

21 January 2018

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Controlling the dynamics of many-electron systems from first principles: a combination of optimal control and time-dependent density-functional theory.

21 January 2018

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Theoretical shaping of femtosecond laser pulses for ultrafast molecular photo-dissociation with control techniques based on time-dependent density functional theory

21 January 2018

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Application of the Finite-Difference Time-Domain Method to Sinusoidal Steady-State Electromagnetic-Penetration Problems

21 January 2018

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Revealing the quantum regime in tunnelling plasmonics.

21 January 2018

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Quantum plasmonics: nonlinear effects in the field enhancement of a plasmonic nanoparticle dimer.

21 January 2018

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Plasmonic properties of metallic nanoparticles: the effects of size quantization

21 January 2018

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Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations

21 January 2018

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Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange.

21 January 2018

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An improved density matrix functional by physically motivated repulsive corrections.

21 January 2018

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Iterative diagonalization for orbital optimization in natural orbital functional theory

21 January 2018

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Attosecond vacuum UV coherent control of molecular dynamics.

21 January 2018

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Faster STORM using compressed sensing

21 January 2018

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Compressed Sensing for Multidimensional Spectroscopy Experiments

21 January 2018

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Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations

21 January 2018

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Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods

21 January 2018

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21 January 2018

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

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

21 January 2018

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Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies

21 January 2018

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Time-dependent electron localization function

21 January 2018

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Cluster-surface and cluster-cluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces

21 January 2018

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Towards a gauge invariant method for molecular chiroptical properties in TDDFT

21 January 2018

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Optical and magnetic properties of boron fullerenes

21 January 2018

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21 January 2018

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Ab initioangle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

21 January 2018

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Modeling electron dynamics coupled to continuum states in finite volumes with absorbing boundaries

21 January 2018

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Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory

21 January 2018

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Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene

21 January 2018

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Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory

21 January 2018

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Quantum optimal control theory

21 January 2018

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Optimal Control of Quantum Rings by Terahertz Laser Pulses

21 January 2018

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Optimal laser control of double quantum dots

21 January 2018

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Femtosecond laser pulse shaping for enhanced ionization

21 January 2018

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Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses

21 January 2018

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Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory

21 January 2018

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Performance of Nonlocal Optics When Applied to Plasmonic Nanostructures

21 January 2018

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Ab initionanoplasmonics: The impact of atomic structure

21 January 2018

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Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

21 January 2018

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https://api.crossref.org/works/10.1039%2FC5CP00351B

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

21 January 2018

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https://api.crossref.org/works/10.1039%2FC5CP00351B

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC5CP00351B

Experimental and theoretical determination of the magnetic susceptibility of C60 and C70

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC5CP00351B

Magnetism of the carbon allotropes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC5CP00351B

21 January 2018

Identifiers

DOI

10.1039/C5CP00351B

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17 June 2017

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