Published March 14, 2007
| Version v1
Journal article
Nodal structure of Schroedinger wavefunction: general results and specific models
Creators
- 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
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38069361
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- HAMILTONIANS; KINETIC ENERGY; MONTE CARLO METHOD; OPERATION; OPTIMIZATION; QUANTUM MECHANICS; SCHROEDINGER EQUATION; WAVE FUNCTIONS
- Descriptors DEC
- CALCULATION METHODS; DIFFERENTIAL EQUATIONS; ENERGY; EQUATIONS; FUNCTIONS; MATHEMATICAL OPERATORS; MECHANICS; PARTIAL DIFFERENTIAL EQUATIONS; QUANTUM OPERATORS; WAVE EQUATIONS