Published March 14, 2007 | Version v1
Journal article

Nodal structure of Schroedinger wavefunction: general results and specific models

  • 1. Institut fuer Physikalische Chemie, RWTH Aachen University, 52056 Aachen (Germany)

Description

Previously unknown quantities of a general trial wavefunction φ are derived, namely the measure of the splittings between the nodal hypersurfaces obtained from the Hamiltonian operation H-hatΦ, the kinetic energy operation T-hatΦ, and that of φ itself, which occur because φ is not the true wavefunction. Insight into the structure of the true nodes is also revealed. In particular, we establish a bound for the location of a node of the exact wavefunction with respect to the node of the trial wavefunction. The nodal structure is of particular interest for quantum Monte Carlo calculations (QMC) and also for assessing and optimizing a trial wavefunction

Additional details

Identifiers

DOI
10.1088/0953-4075/40/5/003;
PII
S0953-4075(07)34954-7;

Publishing Information

Journal Title
Journal of Physics. B, Atomic, Molecular and Optical Physics
Journal Volume
40
Journal Issue
5
Journal Page Range
p. 851-867
ISSN
0953-4075
CODEN
JPAPEH