Traditionally, finite differences and finite element methods have been by many regarded as the basic tools for obtaining numerical solutions in a variety of quantum mechanical problems emerging in atomic, nuclear and particle physics, astrophysics, quantum chemistry, etc. In recent years, however, an alternative technique based on the semi-spectral methods has focused considerable attention. Th...

The phenomenology of quantum systems in curved space-times is among the most fascinating fields of physics, allowing –often at the gedankenexperiment level– constraints on tentative theories of quantum gravity. Determining the dynamics of fields in curved backgrounds remains however a complicated task because of the highly intricate partial differential equations involved, especially when the s...

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using "ChElPG" atomic charges, which are determined by fitting to ...

Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantum mechanics. Here, we describe a framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantum mechanics. The framework posits that the challenges many students face in developing...

Some recent results in supersymmetric quantum mechanics are presented. New semi-classical approximation formulas for Witten’s realization of supersymmetric quantum mechanics are discussed. Implications of the supersymmetric structure of Pauli’s Hamiltonian are also considered. In particular, the paramagnetisation of a noninteracting electron gas is related to a modified version of Witten’s inde...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...