Subsystem real-time time dependent density functional theory

Subsystem-DFT potential-energy curves for weakly interacting systems

(2015) Danny Schlüns et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

(2014) Csaba Daday et al.   CHEMPHYSCHEM

Periodic subsystem density-functional theory

(2014) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent potential-functional embedding theory

(2014) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

(2014) Ruslan Kevorkyants et al.   JOURNAL OF CHEMICAL PHYSICS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Bond energy decomposition analysis for subsystem density functional theory

(2013) S. Maya Beyhan et al.   JOURNAL OF CHEMICAL PHYSICS

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation

(2013) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

On the subsystem formulation of linear-response time-dependent DFT

(2013) Michele Pavanello   JOURNAL OF CHEMICAL PHYSICS

State-Specific Embedding Potentials for Excitation-Energy Calculations

(2013) Csaba Daday et al.   Journal of Chemical Theory and Computation

Fragment-Based Time-Dependent Density Functional Theory

(2013) Martín A. Mosquera et al.   PHYSICAL REVIEW LETTERS

How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?

(2013) Marie Humbert-Droz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Exact non-additive kinetic potentials in realistic chemical systems

(2012) Piotr de Silva et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

(2012) Ari Ojanperä et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems

(2011) Carolin König et al.   CHEMPHYSCHEM

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Electron and Hole Dynamics in Dye-Sensitized Solar Cells: Influencing Factors and Systematic Trends

(2010) Sheng Meng et al.   NANO LETTERS

Energy transfer and Förster’s dipole coupling approximation investigated in a real-time Kohn-Sham scheme

(2010) D. Hofmann et al.   PHYSICAL REVIEW A

Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer

(2009) Espen Sagvolden et al.   Journal of Chemical Theory and Computation

Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study

(2009) Eneritz Muguruza González et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

(2008) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

(2008) Yves A Bernard et al.   Journal of Physics A-Mathematical and Theoretical

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

Real-time resolution of the causality paradox of time-dependent density-functional theory

(2008) Giovanni Vignale   PHYSICAL REVIEW A

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY