Publications related to Ab initio quantum chemistry methods

First-principles description of ferroelectric/electrode interfaces and properties of not very thin ferroelectric capacitors

Nava Setter, Alexander Tagantsev, Guido Gerra

We formulate an approach to the size effect problem in ferroelectric-electrode systems where ab initio calculations are combined with a phenomenological framework. The parameters of the model can be extracted from the calculations, while experimentally ver ...

Ieee Service Center, 445 Hoes Lane, Po Box 1331, Piscataway, Nj 08855-1331 Usa2007

Experimental and theoretical characterization of the Zn-Zn bond in [Zn2([eta]5-C5Me5)2]

Philip Pattison

The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...

2007

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Alfredo Pasquarello, Peter Broqvist, Fabien Devynck

Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...

2007

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Alfredo Pasquarello, Audrius Alkauskas

We compare defect energy levels of point defects in alpha-quartz using density functionals of different accuracy: a standard generalized-gradient-approximation functional and a hybrid functional. The latter is known to improve the description of band gaps ...

2007

Fermi surface of layered compounds and bulk charge density wave systems

Corsin Battaglia, Helmuth Berger, Philipp Aebi

A review is given of recent angle-resolved photoemission (ARPES) experiments and analyses on a series of layered charge density wave materials. Important aspects of ARPES are recalled in view of its capability for bulk band, Fermi surface and spectral func ...

2007

Efficient trapping of silver cations in a rare gas matrix: Ag3+ in argon

Sylvain Lecoultre, Alexandre Rydlo

Mass selected cations of Ag-clusters are deposited, together with Ar seeded with CO

_2

(or other electron scavengers such as O

_2

, N

_2

O, or CCl

_4

), on a cold substrate, while being flooded with low energy electrons. Optical absorption measurements re ...

2007

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

Nicola Marzari

Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium using ab initio molecular dynamics (MD) simulations based on a full vers ...

2007

DFT calculations of NH3 adsorption and dissociation on gallium-rich GaAs(001)-4×2 surface

Wei Chen

NH3 adsorption and dissociation on gallium-rich GaAs(0 0 1)-4 x 2 surface have been investigated using hybrid density functional theory. NH3 is found to adsorb molecularly onto GaAs(0 0 1)-4 x 2 via formation of a dative bond with an adsorption energy of 2 ...

Elsevier2007

Origin of the large spectral shift in electroluminescence in a blue light emitting cationic iridium(III) complex

Mohammad Khaja Nazeeruddin

A new, but archetypal compound [ Ir( ppy- F-2) (2)Me(4)phen] PF6, where ppy- F2 is 2-(2',4'- fluorophenyl) pyridine and Me(4)phen is 3,4,7,8- tetramethyl- 1,10- phenanthroline, was synthesized and used to prepare a solid-state light-emitting electrochemica ...

Royal Society of Chemistry2007

On the stability of Reduced Basis methods for Stokes Equations in parametrized domains

Gianluigi Rozza

We present an application of reduced basis method for Stokes equations in domains with affine parametric dependence. The essential components of the method are (i) the rapid convergence of global reduced basis approximations – Galerkin projection onto a sp ...

2007

Ab initio quantum chemistry methods

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First-principles description of ferroelectric/electrode interfaces and properties of not very thin ferroelectric capacitors

Experimental and theoretical characterization of the Zn-Zn bond in [Zn2([eta]5-C5Me5)2]

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Fermi surface of layered compounds and bulk charge density wave systems

Efficient trapping of silver cations in a rare gas matrix: Ag3+ in argon

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

DFT calculations of NH3 adsorption and dissociation on gallium-rich GaAs(001)-4×2 surface

Origin of the large spectral shift in electroluminescence in a blue light emitting cationic iridium(III) complex

On the stability of Reduced Basis methods for Stokes Equations in parametrized domains

Experimental and theoretical characterization of the Zn-Zn bond in [Zn2([eta]5-C5Me5)2]

First-principles description of ferroelectric/electrode interfaces and properties of not very thin ferroelectric capacitors

Fermi surface of layered compounds and bulk charge density wave systems

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

Efficient trapping of silver cations in a rare gas matrix: Ag3+ in argon

DFT calculations of NH3 adsorption and dissociation on gallium-rich GaAs(001)-4×2 surface

Origin of the large spectral shift in electroluminescence in a blue light emitting cationic iridium(III) complex

On the stability of Reduced Basis methods for Stokes Equations in parametrized domains