scholarly journals Quantum mechanics/molecular mechanics methodology for metals based on orbital-free density functional theory

2007 ◽  
Vol 76 (24) ◽  
Author(s):  
Xu Zhang ◽  
Gang Lu
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Functional Theory ◽  
Orbital Free

scholarly journals Molecular mechanism of lytic polysaccharide monooxygenases

2018 ◽  
Vol 9 (15) ◽  
pp. 3866-3880 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Ulf Ryde
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Molecular Mechanism ◽  
Density Functional ◽  
Functional Theory ◽  
Lytic Polysaccharide Monooxygenases ◽  
Polysaccharide Monooxygenases

The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation of biofuel from e.g. cellulose. By employing density functional theory in a combination of quantum mechanics and molecular mechanics (QM/MM), we report a complete description of the molecular mechanism of LPMOs.

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 ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

2016 ◽  
Vol 200 ◽  
pp. 87-95 ◽  
Author(s):  
Wenhui Mi ◽  
Xuecheng Shao ◽  
Chuanxun Su ◽  
Yuanyuan Zhou ◽  
Shoutao Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Finite Difference ◽  
Density Functional ◽  
Real Space ◽  
Functional Theory ◽  
Orbital Free

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.

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