A quantum hindsight on density functional theory for computation of materials properties
Autor: | L. J. Sham |
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Rok vydání: | 2020 |
Předmět: |
education.field_of_study
Human population distribution Computation Atoms in molecules Population 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Potential energy 0104 chemical sciences Quantum state General Materials Science Density functional theory Statistical physics Physical and Theoretical Chemistry 0210 nano-technology education Quantum |
Zdroj: | MRS Bulletin. 45:669-674 |
ISSN: | 1938-1425 0883-7694 |
Popis: | Fundamental materials properties are determined by electrons under the potential energy from the nuclei, the electron mass, and their mutual repulsion. The variable from material to material is the ion potential. The logical procedure of computing electronic properties is to go from the potential to the electron distribution. This enables practical computation of the material properties ranging from atoms and molecules to solids. This method has blossomed due to the effort of numerous people. The concept is analogous to changing prediction of human population distribution from the landscape of hills and dales to determination of the landscape from a population distribution. In atomic systems, quantum quirkiness allows this switch, but dictates that it is only one slice in the tomography of the quantum state. The author shares his experience in the development from this slice, but hews close to the powerful concept of switching the landscape with the population. |
Databáze: | OpenAIRE |
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