A postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg%26apos;s uncertainty relation

作者：Carbo Dorca Ramon^*; Besalu Emili

来源：Journal of Mathematical Chemistry, 2014, 52(7): 1949-1967.

DOI：10.1007/s10910-014-0358-5

• Momentum operator in position space
• Gaussian model density functions
• Heisenberg%26apos
• s uncertainty
• Kinetic energy
• Atomic shell approximation density functions
• LCAO MO density functions

A postulate is enunciated involving the construction of the quantum mechanical linear momentum vector in position space. This proposal leads to a coherent Heisenberg uncertainty relation for a Gaussian model density function. Such result is then used as starting point to obtain algorithms to perform kinetic energy calculations, when only the density function of a given system is known. The general theoretical framework is described and several density function types, including ab initio formulation, are used as application examples.

• 出版日期2014-8