Zobrazeno 1 - 10
of 10
pro vyhledávání: '"David C. Patton"'
Publikováno v:
Computer Simulation of Materials at Atomic Level
We discuss several aspects related to massively parallel electronic structure calculations using the gaussian-orbital based Naval Research Laboratory Molecular Orbital Library (NRLMOL). While much of the discussion is specific to gaussian-orbital met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f81b1730977f9c124ba10d784b97643
https://doi.org/10.1002/(sici)1521-3951(200001)217:1<197::aid-pssb197>3.0.co
https://doi.org/10.1002/(sici)1521-3951(200001)217:1<197::aid-pssb197>3.0.co
Publikováno v:
Chemical Physics Letters. 303:373-378
Recent experiments have revealed well-defined magic numbers for transition-metal-coated fullerenes C60MN (for example, M=Ti, V, Zr, and N=50, 62, 72, 80). We investigate the origin of the stability of such metal-coated fullerenes through first-princi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5b2f38766e1178a01014925bc723f0f
https://doi.org/10.1016/s0009-2614(99)00255-9
https://doi.org/10.1016/s0009-2614(99)00255-9
Publikováno v:
Physical Review B. 58:1786-1793
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8525e069f894b71d2873da28d0c8a1ec
https://doi.org/10.1103/physrevb.58.1786
https://doi.org/10.1103/physrevb.58.1786
Autor:
Mark R. Pederson, David C. Patton
Publikováno v:
International Journal of Quantum Chemistry. 69:619-627
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f9c04a791bc4246a547aa2cb327f815
https://doi.org/10.1002/(sici)1097-461x(1998)69:4<619::aid-qua20>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1998)69:4<619::aid-qua20>3.0.co
Autor:
Mark R. Pederson, David C. Patton
Publikováno v:
Physical Review A. 56:R2495-R2498
By performing numerically precise calculations on the ${\mathrm{He}}_{2},$ ${\mathrm{Ne}}_{2},$ ${\mathrm{Ar}}_{2},$ ${\mathrm{Kr}}_{2},$ HeNe, HeAr, HeKr, NeAr, NeKr, and ArKr diatomic molecules we have determined the capacity of three popular appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f163f9bcaa7fe4e3ce6051ef907e965
https://doi.org/10.1103/physreva.56.r2495
https://doi.org/10.1103/physreva.56.r2495
Publikováno v:
Physical Review Letters. 78:4367-4370
The observation of sequential attachment of two electrons to the ${\mathrm{C}}_{84}$ molecule and the subsequent autodetachment of the ${\mathrm{C}}_{84}$ dianion is reported. Remarkably, the cross section for attaching the second electron is estimat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67d962ed4c479fa01766d3a960ba3320
https://doi.org/10.1103/physrevlett.78.4367
https://doi.org/10.1103/physrevlett.78.4367
Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules
Publikováno v:
Physical Review B. 55:7454-7459
Recent implementational improvements of the generalized-gradient approximation (GGA) have led to a simplified version which is parametrized entirely from fundamental constants, easier to use, and possibly easier to improve. We have performed detailed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b458295d6f4817cbad36b8315de59d7a
https://doi.org/10.1103/physrevb.55.7454
https://doi.org/10.1103/physrevb.55.7454
Autor:
Mark R. Pederson, David C. Patton
Publikováno v:
Physical Review A. 71
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f8a5947ae5a0413542f9f59787e52bc8
https://doi.org/10.1103/physreva.71.019906
https://doi.org/10.1103/physreva.71.019906
Publikováno v:
Frontiers in Materials Modelling and Design ISBN: 9783642804809
A simplified version of the generalized-gradient approximation (GGA) featuring recent implementational improvements has been employed in a study of chemical bonding within the GGA and LDA. Ionic, covalent, metallic, and van der Waals bonding is discu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b184611bc4993e86cc220cc14fd85dfb
https://doi.org/10.1007/978-3-642-80478-6_3
https://doi.org/10.1007/978-3-642-80478-6_3
Publikováno v:
Physical Review B. 57:1995-1995
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a28cf75fb396fe07d32e8017bc5eaeb
https://doi.org/10.1103/physrevb.57.1995
https://doi.org/10.1103/physrevb.57.1995