Quantum Crystallography: N ‐Representability Big and Small**

2021 ◽  
Author(s):  
Chérif F. Matta ◽  
Lulu Huang ◽  
Lou Massa
Keyword(s):  
Quantum Crystallography

Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities

2021 ◽  
Vol 77 (4) ◽  
Author(s):  
Vladimir Tsirelson ◽  
Adam Stash
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Density Functional ◽  
Electronic Energy ◽  
Physical Content ◽  
Functional Theory ◽  
Orbital Free ◽  
The One ◽  
Physical And Chemical ◽  
Quantum Crystallography

This work extends the orbital-free density functional theory to the field of quantum crystallography. The total electronic energy is decomposed into electrostatic, exchange, Weizsacker and Pauli components on the basis of physically grounded arguments. Then, the one-electron Euler equation is re-written through corresponding potentials, which have clear physical and chemical meaning. Partial electron densities related with these potentials by the Poisson equation are also defined. All these functions were analyzed from viewpoint of their physical content and limits of applicability. Then, they were expressed in terms of experimental electron density and its derivatives using the orbital-free density functional theory approximations, and applied to the study of chemical bonding in a heteromolecular crystal of ammonium hydrooxalate oxalic acid dihydrate. It is demonstrated that this approach allows the electron density to be decomposed into physically meaningful components associated with electrostatics, exchange, and spin-independent wave properties of electrons or with their combinations in a crystal. Therefore, the bonding information about a crystal that was previously unavailable for X-ray diffraction analysis can be now obtained.

scholarly journals Dynamic quantum crystallography

2018 ◽  
Vol 74 (a2) ◽  
pp. e81-e81
Author(s):  
Anders Østergaard Madsen ◽  
Anna Hoser ◽  
Ioana Sovago
Keyword(s):  
Quantum Crystallography

scholarly journals Exploiting the full quantum crystallography

2018 ◽  
Vol 96 (7) ◽  
pp. 599-605 ◽  
Author(s):  
Lou Massa ◽  
Chérif F. Matta
Keyword(s):  
Quantum Mechanics ◽  
Electron Density ◽  
Mathematical Structure ◽  
Scattering Data ◽  
X Ray ◽  
X Ray Crystallography ◽  
X Ray Scattering ◽  
Fundamental Value ◽  
Quantum Crystallography ◽  
Ray Scattering

Quantum crystallography (QCr) is a branch of crystallography aimed at obtaining the complete quantum mechanics of a crystal given its X-ray scattering data. The fundamental value of obtaining an electron density matrix that is N-representable is that it ensures consistency with an underlying properly antisymmetrized wavefunction, a requirement of quantum mechanical validity. However, X-ray crystallography has progressed in an impressive way for decades based only upon the electron density obtained from the X-ray scattering data without the imposition of the mathematical structure of quantum mechanics. Therefore, one may perhaps ask regarding N-representability “why bother?” It is the purpose of this article to answer such a question by succinctly describing the advantage that is opened by QCr.

scholarly journals Quantum Crystallography in the Last Decade: Developments and Outlooks

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 473 ◽  
Author(s):  
Alessandro Genoni ◽  
Piero Macchi
Keyword(s):  
Electron Density ◽  
Review Article ◽  
Quantum Mechanical ◽  
Spin Models ◽  
The Past ◽  
Core Electrons ◽  
Mechanical Information ◽  
Quantum Crystallography ◽  
Density Modelling

In this review article, we report on the recent progresses in the field of quantum crystallography that has witnessed a massive increase of production coupled with a broadening of the scope in the last decade. It is shown that the early thoughts about extracting quantum mechanical information from crystallographic experiments are becoming reality, although a century after prediction. While in the past the focus was mainly on electron density and related quantities, the attention is now shifting toward determination of wavefunction from experiments, which enables an exhaustive determination of the quantum mechanical functions and properties of a system. Nonetheless, methods based on electron density modelling have evolved and are nowadays able to reconstruct tiny polarizations of core electrons, coupling charge and spin models, or determining the quantum behaviour at extreme conditions. Far from being routine, these experimental and computational results should be regarded with special attention by scientists for the wealth of information on a system that they actually contain.

scholarly journals Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy

2019 ◽  
Vol 10 (22) ◽  
pp. 6973-6982 ◽  
Author(s):  
Lorraine A. Malaspina ◽  
Erna K. Wieduwilt ◽  
Justin Bergmann ◽  
Florian Kleemiss ◽  
Benjamin Meyer ◽  
...  
Keyword(s):  
Quantum Crystallography
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