Related references
Note: Only part of the references are listed.Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program
Danny Schluens et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory
Eugene Vecharynski et al.
COMPUTER PHYSICS COMMUNICATIONS (2017)
Quantum Embedding Theories
Qinaing Sun et al.
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Analytical gradients for excitation energies from frozen-density embedding
Arseny Kovyrshin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
External orthogonality in subsystem time-dependent density functional theory
Dhabih V. Chulhai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
No need for external orthogonality in subsystem density-functional theory
Jan P. Unsleber et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Introduction: Calculations on Large Systems
Mark S. Gordon et al.
CHEMICAL REVIEWS (2015)
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
Tomasz A. Wesolowski et al.
CHEMICAL REVIEWS (2015)
Subsystem real-time time dependent density functional theory
Alisa Krishtal et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
Thomas Dresselhaus et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT
Jiri Brabec et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Frozen Density Embedding with External Orthogonality in De localized Covalent Systems
Dhabih V. Chulhai et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Part and whole in wavefunction/DFT embedding
Thomas Dresselhaus et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
Embedded Correlated Wavefunction Schemes: Theory and Applications
Florian Libisch et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Density Differences in Embedding Theory with External Orbital Orthogonality
Patrick K. Tamukong et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Iron Catalysts Containing Amine(imine)diphosphine P-NH-N-P Ligands Catalyze both the Asymmetric Hydrogenation and Asymmetric Transfer Hydrogenation of Ketones
Weiwei Zuo et al.
ORGANOMETALLICS (2014)
ChemShell-a modular software package for QM/MM simulations
Sebastian Metz et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Subsystem density-functional theory
Christoph R. Jacob et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation
Carolin Koenig et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
State-Specific Embedding Potentials for Excitation-Energy Calculations
Csaba Daday et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
Gerald Knizia
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects
Carolin Koenig et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
Mark S. Gordon et al.
CHEMICAL REVIEWS (2012)
On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
Sebastian Hoefener et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A Simple, Exact Density-Functional-Theory Embedding Scheme
Frederick R. Manby et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Self-consistency in frozen-density embedding theory based calculations
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Modelling charge transfer reactions with the frozen density embedding formalism
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Potential-functional embedding theory for molecules and materials
Chen Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Software News and Updates PyADF - A Scripting Framework for Multiscale Quantum Chemistry
Christoph R. Jacob et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
Berhane Temelso et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Theoretical study on icosahedral water clusters
Oleksandr Loboda et al.
CHEMICAL PHYSICS LETTERS (2010)
Frozen density embedding with hybrid functionals
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
Samuel Fux et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Exact nonadditive kinetic potentials for embedded density functional theory
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
Ulf Ekstrom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
On the calculation of general response properties in subsystem density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2009)
Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
Florian Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
An inversion technique for the calculation of embedding potentials
O. Roncero et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
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)
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)
Embedding a multideterminantal wave function in an orbital-free environment
Tomasz A. Wesolowski
PHYSICAL REVIEW A (2008)
Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2007)
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
Patrick Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional embedding for molecular systems
M Iannuzzi et al.
CHEMICAL PHYSICS LETTERS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Orbital-free embedding applied to the calculation of induced dipole moments in CO2•••X (X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes -: art. no. 174104
CR Jacob et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151
J Neugebauer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
The merits of the frozen-density embedding scheme to model solvatochromic shifts
J Neugebauer et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
ME Casida et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)
Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: An interplay between electrostatic and electron density overlap effects
TA Wesolowski
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
An efficient method for constructing nonorthogonal localized molecular orbitals
HS Feng et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
F Neese
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Natural transition orbitals
RL Martin
JOURNAL OF CHEMICAL PHYSICS (2003)
A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for buckminsterfullerene
J Neugebauer et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
T Kluner et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning
TA Wesolowski et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)