Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework-Reference-Cited by-同舟云学术

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Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework

Published:2019-07-19 Issue:11 Volume:2 Page:1900093
ISSN:2513-0390
Container-title:Advanced Theory and Simulations
language:en
Short-container-title:Adv. Theory Simul.

Author:

Ryder Matthew R.¹,Maul Jefferson²^ORCID,Civalleri Bartolomeo²,Erba Alessandro²^ORCID

Affiliation:

1. Neutron Scattering DivisionOak Ridge National LaboratoryOak Ridge TN 37831 USA

2. Dipartimento di ChimicaUniversità di Torinovia Giuria 5 10125 Torino Italy

Funder

Compagnia di San Paolo

Publisher

Wiley

Subject

Multidisciplinary,Modelling and Simulation,Numerical Analysis,Statistics and Probability

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/adts.201900093

Reference81 articles.

1. Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research

2. Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations

3. Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA

4. cp2k: atomistic simulations of condensed matter systems

5. Introducing k-point parallelism into VASP

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