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Roothaan-Hartree-Fock atomic wavefunctions
Enrico Clementi,Carla Roetti +1 more
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The article was published on 1974-01-01 and is currently open access. It has received 746 citations till now. The article focuses on the topics: Hartree–Fock method & Wave function.read more
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Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
Journal ArticleDOI
Bright Coherent Ultrahigh Harmonics in the keV X-ray Regime from Mid-Infrared Femtosecond Lasers
Tenio Popmintchev,Ming-Chang Chen,Dimitar Popmintchev,Paul Arpin,Susannah Brown,Skirmantas Alisauskas,Giedrius Andriukaitis,Tadas Balciunas,Oliver D. Mücke,Audrius Pugzlys,Andrius Baltuška,Bonggu Shim,Samuel E. Schrauth,Alexander L. Gaeta,Carlos Hernandez-Garcia,Luis Plaja,Andreas Becker,Agnieszka Jaron-Becker,Margaret M. Murnane,Henry C. Kapteyn +19 more
TL;DR: By guiding a mid-infrared femtosecond laser in a high-pressure gas, ultrahigh harmonics can be generated that emerge as a bright supercontinuum that spans the entire electromagnetic spectrum from the ultraviolet to more than 1.6 kilo–electron volts, allowing, in principle, the generation of pulses as short as 2.5 attoseconds.
Journal ArticleDOI
A Semi-empirical tight-binding theory of the electronic structure of semiconductors†☆
TL;DR: In this article, a semi-empirical tight-binding theory of energy bands in zincblende and diamond structure materials is developed and applied to the following sp3-bonded semiconductors: C, Si, Ge, Sn, SiC, GaP, GaAs, GaSb, InP, InAs, InSb.
Book ChapterDOI
Transport Methods and Interactions for Space Radiations
W Wilson John,W Townsend Lawrence,Schimmerling Walter,S Khandelwal Govind,Khan Ferdous,E Nealy John,A Cucinotta Francis,C Simonsen Lisa,L Shinn Judy,W Norbury John +9 more
TL;DR: A review of the program in space-radiation protection at the Langley Research Center is given in this article, where the relevant Boltzmann equations are given with a discussion of approximation procedures for space applications.
Journal ArticleDOI
Local structure of silicate glasses
TL;DR: In this article, the authors used extended X-ray absorption fine structure to study local order in silicate glasses around sodium and silicon atoms, and demonstrated that modifying cations like sodium have well-defined short range order that is complementary rather than incidental to the glass forming silicate network.
References
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Atomic Screening Constants from SCF Functions
E. Clementi,D. L. Raimondi +1 more
TL;DR: In this article, the selfconsistent field function for atoms with 2 to 36 electrons is computed with a minimal basis set of Slater-type orbitals, and the orbital exponent of the atomic orbitals are optimized as to ensure the energy minimum.
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Self-Consistent Field Theory for Open Shells of Electronic Systems
Journal ArticleDOI
Accurate analytical self-consistent field functions for atoms. ii. lowest configurations of the neutral first row atoms
TL;DR: In this article, self-consistent field wavefunctions have been obtained for the ground states of the first row atoms and for the excited states belonging to the same configurations, without any additional approximations except for those inherent in the expansion method.