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

Time-Dependent Magnons from First Principles

(2020) N. Tancogne-Dejean et al.   Journal of Chemical Theory and Computation

Orbital magneto-optical response of periodic insulators from first principles

(2019) Irina V. Lebedeva et al.   npj Computational Materials

Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry

(2019) Christian Schäfer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model

(2019) Gabriel Gil et al.   Journal of Chemical Theory and Computation

Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems

(2019) Joaquim Jornet-Somoza et al.   Journal of Chemical Theory and Computation

Extreme nanophotonics from ultrathin metallic gaps

(2019) Jeremy J. Baumberg et al.   NATURE MATERIALS

Multiflat Bands and Strong Correlations in Twisted Bilayer Boron Nitride: Doping-Induced Correlated Insulator and Superconductor

(2019) Lede Xian et al.   NANO LETTERS

Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity

(2019) Javier Galego et al.   Physical Review X

Reduced Density-Matrix Approach to Strong Matter-Photon Interaction

(2019) Florian Buchholz et al.   ACS Photonics

Light–Matter Response in Nonrelativistic Quantum Electrodynamics

(2019) Johannes Flick et al.   ACS Photonics

First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory

(2018) Shunsuke A. Sato et al.   EUROPEAN PHYSICAL JOURNAL B

Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods

(2018) Adrián Gómez Pueyo et al.   Journal of Chemical Theory and Computation

Light–matter interaction in the long-wavelength limit: no ground-state without dipole self-energy

(2018) Vasil Rokaj et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Phonon Driven Floquet Matter

(2018) Hannes Hübener et al.   NANO LETTERS

Polariton chemistry: controlling molecular dynamics with optical cavities

(2018) Raphael F. Ribeiro et al.   Chemical Science

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

(2018) Johannes Flick et al.   ACS Photonics

From a quantum-electrodynamical light–matter description to novel spectroscopies

(2018) Michael Ruggenthaler et al.   Nature Reviews Chemistry

Negative differential conductivity in liquid aluminum from real-time quantum simulations

(2018) Xavier Andrade et al.   EUROPEAN PHYSICAL JOURNAL B

Ultrafast Modification of Hubbard U in a Strongly Correlated Material: Ab initio High-Harmonic Generation in NiO

(2018) Nicolas Tancogne-Dejean et al.   PHYSICAL REVIEW LETTERS

Cavity-Correlated Electron-Nuclear Dynamics from First Principles

(2018) Johannes Flick et al.   PHYSICAL REVIEW LETTERS

Spin dynamics from time-dependent density functional perturbation theory

(2018) Tommaso Gorni et al.   EUROPEAN PHYSICAL JOURNAL B

Floquet Engineering of Quantum Materials

(2018) Takashi Oka et al.   Annual Review of Condensed Matter Physics

All-optical nonequilibrium pathway to stabilising magnetic Weyl semimetals in pyrochlore iridates

(2018) Gabriel E. Topp et al.   Nature Communications

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

(2017) Philipp Wopperer et al.   EUROPEAN PHYSICAL JOURNAL B

libvdwxc: a library for exchange–correlation functionals in the vdW-DF family

(2017) Ask Hjorth Larsen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Time-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theory

(2017) Sheng-Lun Liao et al.   PHYSICAL REVIEW LETTERS

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

(2017) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polaritonic Chemistry with Organic Molecules

(2017) Johannes Feist et al.   ACS Photonics

Hybrid Light–Matter States in a Molecular and Material Science Perspective

(2016) Thomas W. Ebbesen   ACCOUNTS OF CHEMICAL RESEARCH

Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra

(2016) Jessica Walkenhorst et al.   EUROPEAN PHYSICAL JOURNAL B

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

(2016) Umberto De Giovannini et al.   Journal of Chemical Theory and Computation

Functional theories of thermoelectric phenomena

(2016) F G Eich et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Monitoring Electron-Photon Dressing in WSe2

(2016) Umberto De Giovannini et al.   NANO LETTERS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2015) Umberto De Giovannini et al.   EUROPEAN PHYSICAL JOURNAL B

Modeling solvation effects in real-space and real-time within density functional approaches

(2015) Alain Delgado et al.   JOURNAL OF CHEMICAL PHYSICS

Subsystem real-time time dependent density functional theory

(2015) Alisa Krishtal et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Joaquim Jornet-Somoza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Xavier Andrade et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional

(2015) J. A. Berger   PHYSICAL REVIEW LETTERS

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

(2015) Camilla Pellegrini et al.   PHYSICAL REVIEW LETTERS

Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory

(2015) Kristjan Haule   PHYSICAL REVIEW LETTERS

Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space

(2015) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Reformulation ofDFT+Uas a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

(2015) Luis A. Agapito et al.   Physical Review X

Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT

(2014) Stefano Corni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

(2014) Michael Ruggenthaler et al.   PHYSICAL REVIEW A

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

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

(2013) Umberto De Giovannini et al.   CHEMPHYSCHEM

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

(2013) Xavier Andrade et al.   Journal of Chemical Theory and Computation

Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons

(2013) I. V. Tokatly   PHYSICAL REVIEW LETTERS

Imaging ultrafast molecular dynamics with laser-induced electron diffraction

(2012) Cosmin I. Blaga et al.   NATURE

Photo-electron momentum spectra from minimal volumes: the time-dependent surface flux method

(2012) Liang Tao et al.   NEW JOURNAL OF PHYSICS

Optimized effective potential using the Hylleraas variational method

(2012) T. W. Hollins et al.   PHYSICAL REVIEW B

Efficient computation of magnon dispersions within time-dependent density functional theory using maximally localized Wannier functions

(2012) Bruno Rousseau et al.   PHYSICAL REVIEW B

Magnetic circular dichroism in real-time time-dependent density functional theory

(2011) K.-M. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) N. Helbig et al.   PHYSICAL REVIEW A

Unified formalism for calculating polarization, magnetization, and more in a periodic insulator

(2011) Kuang-Ting Chen et al.   PHYSICAL REVIEW B

Density-operator theory of orbital magnetic susceptibility in periodic insulators

(2011) X. Gonze et al.   PHYSICAL REVIEW B

Different dimensionality trends in the Landau damping of magnons in iron, cobalt, and nickel: Time-dependent density functional study

(2011) Paweł Buczek et al.   PHYSICAL REVIEW B

On the transport coefficients of hydrogen in the inertial confinement fusion regime

(2011) Flavien Lambert et al.   PHYSICS OF PLASMAS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital magnetoelectric coupling in band insulators

(2010) Andrew M. Essin et al.   PHYSICAL REVIEW B

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

(2009) Xavier Andrade et al.   Journal of Chemical Theory and Computation

Iterative diagonalization for orbital optimization in natural orbital functional theory

(2009) M. Piris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab InitioDetermination of Thermal Conductivity of Dense Hydrogen Plasmas

(2009) Vanina Recoules et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Complex polarization propagator calculations of magnetic circular dichroism spectra

(2008) Harald Solheim et al.   JOURNAL OF CHEMICAL PHYSICS

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms

(2008) Michael Seth et al.   JOURNAL OF CHEMICAL PHYSICS

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms

(2008) Michael Seth et al.   JOURNAL OF CHEMICAL PHYSICS

The A and B Terms of Magnetic Circular Dichroism Revisited

(2008) Harald Solheim et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

(2008) Amir Natan et al.   PHYSICAL REVIEW B

Efficient Formalism for Large-ScaleAb InitioMolecular Dynamics based on Time-Dependent Density Functional Theory

(2008) J. L. Alonso et al.   PHYSICAL REVIEW LETTERS

Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory

(2008) H. O. Wijewardane et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS