Quantum crystallography: From the intersection to the union of crystallography and quantum mechanics

2018 ◽  
Vol 39 (17) ◽  
pp. 1019-1020 ◽  
Author(s):  
Chérif F. Matta
Keyword(s):  
Quantum Mechanics ◽  
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 Detailed analysis of deformation potentials with application in orbital-free density functional theory

2021 ◽  
Vol 77 (4) ◽  
Author(s):  
Kati Finzel
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Kinetic Energy ◽  
Detailed Analysis ◽  
Electron Density ◽  
Density Functional ◽  
Direct Link ◽  
Functional Theory ◽  
Orbital Free ◽  
Quantum Crystallography

A detailed analysis of the recently published deformation potentials for application in orbital-free density functional theory is given. Since orbital-free density functional theory is a purely density-based description of quantum mechanics, it may in the future provide itself useful in quantum crystallography as it establishes a direct link between experiment and theory via a single meaningful quantity: the electron density. In order to establish this goal, sufficiently accurate approximations for the kinetic energy have to be found. The present work is a further step in this direction. The so-called deformation potentials allow the interaction between the atoms to be taken into account through the help of their electron density only. It is shown that the present ansatz provides a systematic pathway beyond the recently introduced atomic fragment approach.

scholarly journals Drug target interaction by KEM of Quantum Crystallography

2014 ◽  
Vol 70 (a1) ◽  
pp. C967-C967
Author(s):  
Lou Massa ◽  
Lulu Huang ◽  
Cherif Matta
Keyword(s):  
Quantum Mechanics ◽  
Drug Target ◽  
Rational Design ◽  
Molecular Targets ◽  
Mechanical Analysis ◽  
Quantum Mechanical ◽  
Target Interaction ◽  
Full Power ◽  
Parallel Supercomputers ◽  
Quantum Crystallography

It is possible to use the full power of ab initio quantum mechanics in application to the interaction of drugs and their molecular targets. Two things advance this perspective: (i) the use of parallel supercomputers, and (ii) the discovery of a quantum formalism called quantum crystallography and the use of quantum kernels, a method that is well suited for parallel computation. The calculations are simplified by adopting an acceptable approximation that allows a full biological molecule to be represented by smaller "kernels"of atoms. The KEM is suggestive that problems in the rational design of drugs, may be illuminated by quantum mechanical analysis. The general case is illustrated by specific examples.

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