Published June 1992 | Version v1
Journal article Metadata-only

Diagrammatic many-body perturbation expansion for atoms and molecules. Pt. 8

Creators

  • 1. Supercomputer Computations Research Inst., Florida State Univ., Tallahassee, FL (United States)
  • 2. Daresbury Lab. (United Kingdom)
  • 3. Rutherford Appleton Lab., Chilton (United Kingdom)

Description

A program for calculating the correlation energy components associated with each of the fourth-order diagrams involving triply excited intermediate states in the many-body perturbation theory expansion is presented. The program exhibits a high level of vectorization and parallelism and execution rates of 2.284 Gflops have been reported on the CRAY Y-MP/8128 computer. (orig.)

Additional details

Additional titles

Subtitle (English)
ccMBPT-4_t

Publishing Information

Journal Title
Computer Physics Communications
Journal Volume
70
Journal Issue
2
Series
Comput. Phys. Commun.
Journal Page Range
345-354
ISSN
0010-4655
CODEN
CPHCB

INIS

Country of Publication
Netherlands
Country of Input or Organization
Netherlands
INIS RN
23081310
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Resource subtype / Literary indicator
Computer Program Description
Descriptors DEI
ATOMS; BORN-OPPENHEIMER APPROXIMATION; C CODES; COMPUTER CALCULATIONS; COMPUTER PROGRAM DOCUMENTATION; CORRELATIONS; CRAY COMPUTERS; ELECTRONIC STRUCTURE; EXCITED STATES; FORTRAN; MANY-BODY PROBLEM; MOLECULES; PARALLEL PROCESSING; PERTURBATION THEORY; SCHROEDINGER EQUATION; SERIES EXPANSION
Descriptors DEC
COMPUTER CODES; COMPUTERS; DIFFERENTIAL EQUATIONS; ENERGY LEVELS; EQUATIONS; PARTIAL DIFFERENTIAL EQUATIONS; PROGRAMMING; PROGRAMMING LANGUAGES; WAVE EQUATIONS

Optional Information

Notes
CRAY X-MP, CRAY Y-MP; FORTRAN (CFT77).