# Linear combination of atomic orbitals

## Papers overview

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2019

2019

- Journal of Computational Chemistry
- 2019

We describe a bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles. In this method, we applyâ€¦Â (More)

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2014

2014

- 2014

Hydrogen atoms unavoidably presented in ZnO samples or thin films during their synthesis considerably affect electricalâ€¦Â (More)

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2014

2014

- 2014

Large simulation cell sizes, relativistic effects, and the need to correctly model excited state properties are major impedimentsâ€¦Â (More)

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2012

2012

- Journal of Computational Chemistry
- 2012

Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from abâ€¦Â (More)

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2011

2011

- Journal of physics. Condensed matter : anâ€¦
- 2011

We present an efficient scheme for accurate electronic structure interpolation based on systematically improvable optimizedâ€¦Â (More)

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2011

2011

- 2011

The neutral-atom quantum computing community has successfully implemented almost all necessary steps for constructing a neutralâ€¦Â (More)

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2009

2009

- 2009

An approximation for reducing the computational cost in fully relativistic and scalar relativistic full-potential linearâ€¦Â (More)

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2009

2009

- 2009

Ab initio quantum chemistry calculations of the structural and electronic properties of monoclinic wolframite-type ZnWO4 crystalâ€¦Â (More)

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2008

2008

- 2008

Wave functions obtained from plane-wave density-functional theory (DFT) calculations using normconserving pseudopotentialâ€¦Â (More)

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2005

2005

- 2005

The strong-field ionization in a number of light homonuclear diatomic molecules N2, O2, and H2 irradiated by an intense laserâ€¦Â (More)

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