A flexible implementation of frozen-density embedding for use in multilevel simulations.
TLDR
A new implementation of frozen‐density embedding (FDE) in the Amsterdam Density Functional (ADF) program package is presented and it is shown how this flexible setup can facilitate the application of FDE in multilevel simulations.Abstract:
A new implementation of frozen-density embedding (FDE) in the Amsterdam Density Functional (ADF) program package is presented. FDE is based on a subsystem formulation of density-functional theory (DFT), in which a large system is assembled from an arbitrary number of subsystems, which are coupled by an effective embedding potential. The new implementation allows both an optimization of all subsystems as a linear-scaling alternative to a conventional DFT treatment, the calculation of one active fragment in the presence of a frozen environment, and intermediate setups, in which individual subsystems are fully optimized, partially optimized, or completely frozen. It is shown how this flexible setup can facilitate the application of FDE in multilevel simulations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008read more
Citations
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Subsystem density-functional theory
TL;DR: Subsystem density functional theory (subsystem DFT) as mentioned in this paper is a powerful alternative to Kohn-Sham DFT for quantum chemical calculations of complex systems, which exploits the idea of representing the total electron density as a sum of subsystem densities.
Journal ArticleDOI
Charge Transport in Molecular Materials: An Assessment of Computational Methods
TL;DR: This review article aims at providing a compendium of the available methods, their theoretical foundations, and their ranges of validity for organic molecular crystals, and illustrates these through applications found in the literature.
Journal ArticleDOI
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure.
TL;DR: Modeling properties of chemical species and chemical reactions requires usually the quantum-mechanical level of description, and nonlocal embedding operators based on either transferrable pseudopotentials or frozen orbitals obtained from localization procedures have been developed in many groups.
Journal ArticleDOI
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds.
TL;DR: In this paper, a method for numerical calculation of accurate references for the kinetic energy component of the embedding potential is presented. But the method is limited to a set of model systems, where the subsystems are connected by hydrogen bonds of various strength.
Journal ArticleDOI
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
TL;DR: In this paper, a review of quantum-chemical approaches for modeling the electronic excitation phenomena underlying many important chemical, biological, and technological processes is presented, using a formulation based on the formally exact frozen-density embedding theory as their starting point.
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Chemistry with ADF
G. te Velde,F.M. Bickelhaupt,Evert Jan Baerends,C. Fonseca Guerra,S. J. A. van Gisbergen,J.G. Snijders,T. Ziegler +6 more
TL;DR: The “Activation‐strain TS interaction” (ATS) model of chemical reactivity is reviewed as a conceptual framework for understanding how activation barriers of various types of reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis.