4.4 News Item

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program

Related references

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

Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method

Albrecht Goez et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

No need for external orthogonality in subsystem density-functional theory

Jan P. Unsleber et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Review Chemistry, Multidisciplinary

Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field

Alexey V. Akimov et al.

CHEMICAL REVIEWS (2015)

Review Chemistry, Multidisciplinary

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

Tomasz A. Wesolowski et al.

CHEMICAL REVIEWS (2015)

Article Chemistry, Physical

Subsystem-DFT potential-energy curves for weakly interacting systems

Danny Schluens et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Part and whole in wavefunction/DFT embedding

Thomas Dresselhaus et al.

THEORETICAL CHEMISTRY ACCOUNTS (2015)

Article Chemistry, Physical

Periodic subsystem density-functional theory

Alessandro Genova et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Describing long-range charge-separation processes with subsystem density-functional theory

Alisa Solovyeva et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

Mirko Franchini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Albrecht Goez et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)

Article Chemistry, Multidisciplinary

CP2K: atomistic simulations of condensed matter systems

Juerg Hutter et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Review Chemistry, Multidisciplinary

Subsystem density-functional theory

Christoph R. Jacob et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Chemistry, Physical

Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

Karin Kiewisch et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Review Chemistry, Multidisciplinary

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Mark S. Gordon et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Multidisciplinary

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Thomas Weymuth et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Physical

Modelling charge transfer reactions with the frozen density embedding formalism

Michele Pavanello et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Multidisciplinary

Software News and Updates PyADF - A Scripting Framework for Multiscale Quantum Chemistry

Christoph R. Jacob et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

Andreas W. Gotz 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 Chemistry, Physical

Density functional embedding for molecular systems

M Iannuzzi et al.

CHEMICAL PHYSICS LETTERS (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)

Review Chemistry, Physical

Benchmark databases for nonbonded interactions and their use to test density functional theory

Y Zhao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

The basis set effect on the results of the minimization of the total energy bifunctional E[PA,PB]

M Dulak et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)

Article Chemistry, Physical

How well can new-generation density functional methods describe stacking interactions in biological systems?

Y Zhao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Chemistry, Multidisciplinary

Optimized slater-type basis sets for the elements 1-118

E Van Lenthe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Physical

Effectiveness of diffuse basis functions for calculating relative energies by density functional theory

BJ Lynch et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

Article Computer Science, Interdisciplinary Applications

An object-oriented scripting interface to a legacy electronic structure code

SR Bahn et al.

COMPUTING IN SCIENCE & ENGINEERING (2002)

Review Chemistry, Multidisciplinary

Chemistry with ADF

G te Velde et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)