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The Priority of Solving Multi-atom Molecule with Density Function Theory

Tian Xing-xia

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Abstract

This paper introduces the method of researching big molecule with DFT and analyzes the relation between DFT and quantum mechanics, and therefore finds out the priority of solving multi-atom molecule with Density function.

About this research paper

What this paper is about

This paper introduces the method of researching big molecule with DFT and analyzes the relation between DFT and quantum mechanics, and therefore finds out the priority of solving multi-atom molecule with Density function.

Why it matters

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Method / approach

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Available abstract

This paper introduces the method of researching big molecule with DFT and analyzes the relation between DFT and quantum mechanics, and therefore finds out the priority of solving multi-atom molecule with Density function.

Key concepts: Density functional theory, Atom (system on chip), Molecule, Atoms in molecules, Function (biology), Relation (database), Quantum mechanics, Quantum

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