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

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

(2016) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

(2016) Samuel Andermatt et al.   Journal of Chemical Theory and Computation

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

(2016) Albrecht Goez et al.   Journal of Chemical Theory and Computation

No need for external orthogonality in subsystem density-functional theory

(2016) Jan P. Unsleber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Alexey V. Akimov et al.   CHEMICAL REVIEWS

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Subsystem-DFT potential-energy curves for weakly interacting systems

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

Part and whole in wavefunction/DFT embedding

(2015) Thomas Dresselhaus et al.   THEORETICAL CHEMISTRY ACCOUNTS

Periodic subsystem density-functional theory

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

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

(2014) Alisa Solovyeva et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

(2014) Mirko Franchini et al.   Journal of Chemical Theory and Computation

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

(2014) Albrecht Goez et al.   Computational and Theoretical Chemistry

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

(2013) Karin Kiewisch et al.   Journal of Chemical Theory and Computation

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Subsystem density-functional theory

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

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

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Modelling charge transfer reactions with the frozen density embedding formalism

(2011) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

PyADF - A scripting framework for multiscale quantum chemistry

(2011) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

(2010) Jakub W. Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

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

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

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