Klüner<i>et al.</i>Reply:

Klüner, Thorsten; Govind, Niranjan; Wang, Y. A.; Carter, E. A.

doi:10.1103/physrevlett.88.209702

Cited by 94 publications

(150 citation statements)

References 7 publications

Supporting

Mentioning

139

Contrasting

Order By: Relevance

“…The new results object is then used to initialize and run an adfnmrjob (lines [24][25][26]. Finally, the get_all_shieldings method of the NMR job's results object is used to extract the calculated shieldings, which can then be printed (lines [28][29][30][31].…”

Section: A Simple Example: Calculation Of Nmr Shieldingsmentioning

confidence: 99%

“…[25][26][27][28] It can be shown that using such an embedding potentials is formally exact (i.e., it is exact if the exact exchangecorrelation and kinetic-energy functionals are used and the limit of an exact WFT description is reached). 65,66 In ref.…”

Section: Wft-in-dft Embeddingmentioning

confidence: 99%

“…These are based on the frozendensity embedding (FDE) scheme initially proposed by Wesolowski and Warshel 22 (following earlier work by Senatore and Subbaswamy 23 and by Cortona 24 ) and its extension to WFT-in-DFT embedding, first proposed by Carter and coworkers. [25][26][27][28] Particularly for such quantum-chemical multiscale simulations one encounters very complex workflows that are beyond the capabilities of standard tools. Typically, they involve hundreds of individual calculations, and the results of a subset of these calculations are needed as input for following steps.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

PyADF — A scripting framework for multiscale quantum chemistry

Jacob

Beyhan²,

Bulo³

et al. 2011

J Comput Chem

100

106

View full text Add to dashboard Cite

Abstract:Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed PyAdf, a scripting framework for quantum chemistry. PyAdf handles all steps necessary in a typical workflow in quantum chemistry and is easily extensible due to its object-oriented implementation in the Python programming language. We give an overview of the capabilities of PyAdf and illustrate its usefulness in quantum-chemical multiscale simulations with a number of examples taken from recent applications.

show abstract

Section: A Simple Example: Calculation Of Nmr Shieldingsmentioning

confidence: 99%

Section: Wft-in-dft Embeddingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

PyADF — A scripting framework for multiscale quantum chemistry

Jacob

Beyhan²,

Bulo³

et al. 2011

J Comput Chem

100

106

View full text Add to dashboard Cite

show abstract

“…They used this method to explore the electronic structure of molecules adsorbed on metal surfaces. Recently Klüner et al 21 have extended this formalism to treat adsorbed molecules in their excited state.…”

Section: ͑4͒mentioning

confidence: 99%

Multiscale simulations in simple metals: A density-functional-based methodology

et al. 2005

View full text Add to dashboard Cite

We present a formalism for coupling a density-functional-theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the system requiring quantum-mechanical treatment is spatially confined to a small region. Such situations often arise in physical systems where chemical interactions in a small region can affect the macroscopic mechanical properties of a metal. We describe how this coupled treatment can be accomplished efficiently, and we present a coupled simulation for a bulk aluminum system.

show abstract

“…The orbital-free effective embedding potential given in Eq. (2) has been also used outside the domain for which it was derived, i.e., in combination with wave-function-based methods [12][13][14]. A detailed analysis of such a pragmatic combination of different treatment of the electron-electron interactions in the embedding potential and in the embedded component of the total electron density given in Ref.…”

Section: Introductionmentioning

confidence: 99%

Orbital-Free Embedding Effective Potential in Analytically Solvable Cases

Savin

Wesołowski

2009

Advances in the Theory of Atomic and Molecular Systems

View full text Add to dashboard Cite

The effective embedding potential introduced by Wesolowski and Warshel [J. Phys. Chem., 97 (1993) 8050] depends on two electron densities: that of the environment (n B ) and that of the investigated embedded subsystem (n A ). In this work, we analyze this potential for pairs n A and n B , for which it can be obtained analytically. The obtained potentials are used to illustrate the challenges in taking into account the Pauli exclusion principle.

show abstract

Klüneret al.Reply:

Cited by 94 publications

References 7 publications

PyADF — A scripting framework for multiscale quantum chemistry

PyADF — A scripting framework for multiscale quantum chemistry

Multiscale simulations in simple metals: A density-functional-based methodology

Orbital-Free Embedding Effective Potential in Analytically Solvable Cases

Contact Info

Product

Resources

About