Linear combination of atomic orbitals

Known as: Linear combinations of atomic orbitals, LCAO MO Method, LCAO-MO 
A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in… (More)
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2019
2019
We describe a bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles. In this method, we apply… (More)
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2014
2014
Hydrogen atoms unavoidably presented in ZnO samples or thin films during their synthesis considerably affect electrical… (More)
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2014
2014
Large simulation cell sizes, relativistic effects, and the need to correctly model excited state properties are major impediments… (More)
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2012
2012
Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from ab… (More)
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2011
2011
We present an efficient scheme for accurate electronic structure interpolation based on systematically improvable optimized… (More)
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2011
2011
The neutral-atom quantum computing community has successfully implemented almost all necessary steps for constructing a neutral… (More)
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2009
2009
An approximation for reducing the computational cost in fully relativistic and scalar relativistic full-potential linear… (More)
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2009
2009
Ab initio quantum chemistry calculations of the structural and electronic properties of monoclinic wolframite-type ZnWO4 crystal… (More)
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2008
2008
Wave functions obtained from plane-wave density-functional theory (DFT) calculations using normconserving pseudopotential… (More)
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2005
2005
The strong-field ionization in a number of light homonuclear diatomic molecules N2, O2, and H2 irradiated by an intense laser… (More)
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