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Koopmans-compliant functionals and their performance against reference molecular data

Publications associées (49)

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Ab initio self-consistent total-energy calculations within the EXX/RPA formalism

Nicola Colonna, Ngoc Linh Nguyen

Calculations of exact-exchange (EXX) and random phase approximation (RPA)-correlation energies within the formally exact adiabatic connection fluctuation-dissipation theorem formalism have recently been carried out for a number of isolated and condensed sy ...

Amer Physical Soc2014

First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

Nicola Marzari

We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration co ...

Amer Physical Soc2013

Photoelectron properties of DNA and RNA bases from many-body perturbation theory

Nicola Marzari

The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and to ...

2011

A generalized-gradient approximation exchange hole model for dispersion coefficients

A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost- ...

American Institute of Physics2011

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We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike ...

2009

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...

2009

Mass density of individual cobalt nanowires

Dongfeng Zhang

The mass density of nanowires is determined using in situ resonance frequency experiments combined with quasi-static nanotensile tests. Our results reveal an average mass density of 7.36 g/cm3, which is below the theoretical density of bulk cobalt. The res ...

2009

Bulk aluminum at high pressure: A first-principles study

Nicola Marzari

The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from first principles at pressures up to 2500 GPa - soon within reach of ...

2008

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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

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