Molecular excitations from meta-generalized gradient approximations in the Kohn–Sham scheme

Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning

(2020) Pedro Borlido et al.   npj Computational Materials

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

Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2

(2019) Ingo Schelter et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Screening Meets Optimally Tuned Density Functionals

(2018) Leeor Kronik et al.   ADVANCED MATERIALS

Time-dependent generalized Kohn–Sham theory

(2018) Roi Baer et al.   EUROPEAN PHYSICAL JOURNAL B

Linear response time-dependent density functional theory without unoccupied states: The Kohn-Sham-Sternheimer scheme revisited

(2018) Fabian Hofmann et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular excited states from the SCAN functional

(2018) David J. Tozer et al.   MOLECULAR PHYSICS

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

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

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met

(2017) Stephan Kümmel   Advanced Energy Materials

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

(2016) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

Perpendicular Emission, Dichroism, and Energy Dependence in Angle-Resolved Photoemission: The Importance of The Final State

(2016) M. Dauth et al.   PHYSICAL REVIEW LETTERS

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Linear optical response of finite systems using multishift linear system solvers

(2014) Hannes Hübener et al.   JOURNAL OF CHEMICAL PHYSICS

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

(2014) Tobias Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats

(2013) Andreas Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system

(2013) Carlo Andrea Rozzi et al.   Nature Communications

Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory

(2012) D. Hofmann et al.   JOURNAL OF CHEMICAL PHYSICS

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory

(2012) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

(2012) Maria Hellgren et al.   PHYSICAL REVIEW A

Kohn-Sham Self-Interaction Correction in Real Time

(2012) D. Hofmann et al.   PHYSICAL REVIEW LETTERS

Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree–Fock

(2011) Andreas Heßelmann et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory

(2011) V. U. Nazarov et al.   PHYSICAL REVIEW LETTERS

Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernel

(2010) Andrey Ipatov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller-Plesset second-order method

(2009) Benoît Champagne et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exact-exchange kernel of time-dependent density functional theory: Frequency dependence and photoabsorption spectra of atoms

(2009) Maria Hellgren et al.   JOURNAL OF CHEMICAL PHYSICS

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding and correcting the self-interaction error in the electrical response of hydrogen chains

(2008) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW A

Simple charge-transfer model to explain the electrical response of hydrogen chains

(2008) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW A

Linear density response function within the time-dependent exact-exchange approximation

(2008) Maria Hellgren et al.   PHYSICAL REVIEW B

Polarizability of molecular chains: A self-interaction correction approach

(2008) C. D. Pemmaraju et al.   PHYSICAL REVIEW B

Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory

(2008) T. Körzdörfer et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

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