Time-dependent potential-functional embedding theory

Communication: Dynamical embedding: Correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region

(2013) Yi Gao et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Michele Pavanello   JOURNAL OF CHEMICAL PHYSICS

Fragment-Based Time-Dependent Density Functional Theory

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

Dynamical quantum-electrodynamics embedding: Combining time-dependent density functional theory and the near-field method

(2012) Yi Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding

(2012) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics

(2011) Christian Huber et al.   JOURNAL OF CHEMICAL PHYSICS

A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption

(2011) Seth Michael Morton et al.   JOURNAL OF CHEMICAL PHYSICS

Nanopolaritonics with a continuum of molecules: Simulations of molecular-induced selectivity in plasmonics transport through a continuous Y-shape

(2011) Daniel Neuhauser   JOURNAL OF CHEMICAL PHYSICS

Potential-functional embedding theory for molecules and materials

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

Dynamic kinetic energy potential for orbital-free density functional theory

(2011) Daniel Neuhauser et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

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

A time-dependent embedding calculation of surface electron emission

(2011) J E Inglesfield   JOURNAL OF PHYSICS-CONDENSED MATTER

Atomistic mechanism of charge separation upon photoexcitation at the dye–semiconductor interface for photovoltaic applications

(2011) Yang Jiao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct minimization of the optimized effective problem based on efficient finite differences

(2011) Chen Huang et al.   PHYSICAL REVIEW B

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

Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach

(2010) Hanning Chen et al.   Journal of Physical Chemistry C

All-electron embedded correlated wavefunction theory for condensed matter electronic structure

(2009) Sahar Sharifzadeh et al.   CHEMICAL PHYSICS LETTERS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

On the calculation of general response properties in subsystem density functional theory

(2009) Johannes Neugebauer   JOURNAL OF CHEMICAL PHYSICS

A density-division embedding potential inversion technique

(2009) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

Probing Electron Correlation via Attosecond xuv Pulses in the Two-Photon Double Ionization of Helium

(2009) J. Feist et al.   PHYSICAL REVIEW LETTERS

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent embedding

(2008) J E Inglesfield   JOURNAL OF PHYSICS-CONDENSED MATTER

Many-body theory of surface-enhanced Raman scattering

(2008) David J. Masiello et al.   PHYSICAL REVIEW A

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

Time-Dependent Density-Functional Theory with a Self-Interaction Correction

(2008) J. Messud et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

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

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

(2007) Patrick Huang et al.   Annual Review of Physical Chemistry