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Si-substitutional defects on the .alfa.-Sn/Si(111)-(.sqrt. 3 x. sqrt. 3) surface
We use a first-principle DFT local-orbital method and analyze Si-defects on a large Sn/Si(111) surface unit-cell, corresponding to a defect concentration as low as 3.7%......
BM - Fyzika pevných látek a magnetismus
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Orbits, weak orbits and local capacity of operators.
orbits {Tnx:n=0,1,...} and weak orbits {(Tnx,x*):n=0,1,...} of T. Further we study the local capacity of operators and prove that there is a residual set of points x...X withthe property that the local capacity ca...
BA - Obecná matematika
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Further investigations into a Laplace MP2 method using range separated Coulomb potential and Orbital Selective Virtuals: Multipole correction, OSV extrapolation and critical assessment
of the potential. Localized molecular orbitals are employed for the occupied space, whereas with localized molecular orbitals. The Fourier transform is deficient for very large distances between localized...
Physical chemistry
- 2023 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Calculation of transition matrix elements by nonsingular orbital transformations
A general strategy is described for the evaluation of transition matrix elements between pairs of full class CI wave functions built up from mutually nonorthogonal molecular orbitals. A new method is proposed for the counter-transfo...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Green Function Approach to the Calculation of the Local Density of States in the Graphitic Nanocone
Graphene and other nanostructures belong to the center of interest of today’s physics research. The local density of states of the graphitic nanocone influenced by the spin–orbit interaction was calculated. Numerical calculations an...
BA - Obecná matematika
- 2016 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
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Tensor approximation of slater-type orbital basis functions
This paper deals with a tensor representation of the Slater-type orbital basis functions. Localized basis systems are primarily used in electronic structure calculations. A choice of the system is usually limited to Gaussian-type
Applied mathematics
- 2017 •
- JSC •
- Link
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JSC - Článek v periodiku v databázi SCOPUS
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Electronic structure of fcc Th: spin- orbit calculation with 6p 1/2 local orbital extension.
We extend the basis set of the second variational step by including relativistic p 1/2 local orbitals for the destribution of the 6p states. Our results show that the additional p 1/2 local orbitals significantly i...
BM - Fyzika pevných látek a magnetismus
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantification of molecular orbitals based on projection operators: Methodological development and applications to basicity prediction of organic compounds in the gas phase
, a method was developed using the localization degree Gamma(FERMO) parameter based on projection operators to quantify the localization of molecular orbitals. This new method......
Physical chemistry
- 2019 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
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A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
This paper reports the development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the pair natural orbital excitations. The performance of the LPNO-MkCCSD method was...
Physical chemistry
- 2015 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Magnetic anisotropy of single Co atom on CuN surface
is investigated making use of the first-principles relativistic local spin density approximation (LSDA) calculations and the torque method. A single-ion character of the magneticanisotropy is revealed, which originates mainly from ...
BM - Fyzika pevných látek a magnetismus
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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