4.7 Article

Subsystem real-time time dependent density functional theory

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Subsystem-DFT potential-energy curves for weakly interacting systems

Danny Schluens et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Materials Science, Multidisciplinary

Pseudopotentials for high-throughput DFT calculations

Kevin F. Garrity et al.

COMPUTATIONAL MATERIALS SCIENCE (2014)

Article Chemistry, Physical

Periodic subsystem density-functional theory

Alessandro Genova et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Time-dependent potential-functional embedding theory

Chen Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

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

Ruslan Kevorkyants et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Review Chemistry, Multidisciplinary

Subsystem density-functional theory

Christoph R. Jacob et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Chemistry, Physical

Bond energy decomposition analysis for subsystem density functional theory

S. Maya Beyhan et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

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

Michele Pavanello

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

State-Specific Embedding Potentials for Excitation-Energy Calculations

Csaba Daday et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Physics, Multidisciplinary

Fragment-Based Time-Dependent Density Functional Theory

Martin A. Mosquera et al.

PHYSICAL REVIEW LETTERS (2013)

Article Chemistry, Physical

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

Marie Humbert-Droz et al.

THEORETICAL CHEMISTRY ACCOUNTS (2013)

Article Chemistry, Physical

Exact non-additive kinetic potentials in realistic chemical systems

Piotr de Silva et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

Ari Ojanpera et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Quantum mechanical embedding theory based on a unique embedding potential

Chen Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Exact nonadditive kinetic potentials for embedded density functional theory

Jason D. Goodpaster et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

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

Johannes Neugebauer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Review Physics, Multidisciplinary

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

Johannes Neugebauer

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2010)

Article Chemistry, Physical

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

Espen Sagvolden et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

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

Karin Kiewisch et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

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

Christoph R. Jacob et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

Software news and update a flexible implementation of frozen-density embedding for use in multilevel Simulations

Christoph R. Jacob et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Physics, Multidisciplinary

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

Yves A. Bernard et al.

JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL (2008)

Review Chemistry, Physical

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

Andre Severo Pereira Gomes et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Physics, Condensed Matter

A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)

D. Lahav et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2007)

Article Chemistry, Physical

On the foundations of chemical reactivity theory

Morrel H. Cohen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Exploring the ability of frozen-density embedding to model induced circular dichroism

Johannes Neugebauer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

Density functional embedding for molecular systems

M Iannuzzi et al.

CHEMICAL PHYSICS LETTERS (2006)

Article Chemistry, Physical

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

Christoph R. Jacob et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151

J Neugebauer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

J Neugebauer et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

The merits of the frozen-density embedding scheme to model solvatochromic shifts

J Neugebauer et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Physics, Multidisciplinary

Direct method for optimized effective potentials in density-functional theory

WT Yang et al.

PHYSICAL REVIEW LETTERS (2002)

Review Physics, Multidisciplinary

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

G Onida et al.

REVIEWS OF MODERN PHYSICS (2002)

Article Physics, Multidisciplinary

Prediction of electronic excited states of adsorbates on metal surfaces from first principles

T Klüner et al.

PHYSICAL REVIEW LETTERS (2001)

Review Physics, Applied

Key concepts in time-dependent density-functional theory

R Van Leeuwen

INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2001)