Use of a fast Fourier transform (FFT) 3D time-dependent Schroedinger equation solver in molecular electronic structure

Journal Article · Sat Oct 31 23:00:00 EST 1998 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5<627::AID-QUA9>3.3.CO;2-R· OSTI ID:321056

Ritchie, B ^[1]; Weatherford, C A ^[2]

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1. Lawrence Livermore National Lab., CA (United States)
2. Florida A and M Univ., Tallahassee, FL (United States). Physics Dept.

An implicit split-operator FFT algorithm for the numerical solution of the time-dependent Schroedinger equation is implemented for the electronic structure of H{sub 2}{sup +} and H{sub 2}. The covalent versus separated-atoms behavior is described by two distinct steady states to which the imaginary-time Schroedinger solution evolves for small or large internuclear distances, respectively.

• Sponsoring Organization: USDOE, Washington, DC (United States); Lawrence Livermore National Lab., CA (United States); Department of the Army, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 321056
• Report Number(s): CONF-980276--
• Journal Information: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 4-5 Vol. 70; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ELECTRONIC STRUCTURE
FOURIER TRANSFORMATION
HYDROGEN
HYDROGEN IONS
MOLECULAR IONS
MOLECULES
NUMERICAL SOLUTION
SCHROEDINGER EQUATION
THREE-DIMENSIONAL CALCULATIONS
TIME DEPENDENCE