The Art and Science of an Analytic Potential

✍ Scribed by D.W. Brenner

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 235 KB
• Volume: 217
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/(sici)1521-3951(200001)217:1<23::aid-pssb23>3.0.co;2-n

✦ Synopsis

Two aspects of the development of an effective interatomic potential energy function are discussed. The first is the derivation of sound functional forms that are motivated by quantum-mechanical bonding principles. The second aspect is the development of empirical corrections and fitting parameters that are often necessary to make a potential function practical for specific applications. An analytic bond-order function for carbon is used as an example.