Photorealistic modelling of metals from first principles

SIMPLE code: Optical properties with optimal basis functions

(2019) Gianluca Prandini et al.   COMPUTER PHYSICS COMMUNICATIONS

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Fermi surfaces properties of AuAl 2 , AuGa 2 , and AuIn 2 with the CaF 2 -type cubic structure

(2018) K. Nishimura et al.   PHYSICA B-CONDENSED MATTER

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Dielectric function and its predicted effect on localized plasmon resonances of equiatomic Au–Cu

(2015) K S B De Silva et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

The effect of vacancies on the optical properties of AuAl2

(2015) V J Keast et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optical dielectric function of silver

(2015) Honghua U. Yang et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Optically enhanced semi-transparent organic solar cells through hybrid metal/nanoparticle/dielectric nanostructure

(2015) Xingang Ren et al.   Nano Energy

Colors of thin films of binary and ternary gold- and platinum-based alloys

(2014) Angela Furrer et al.   ACTA MATERIALIA

First principles calculations of the optical and plasmonic response of Au alloys and intermetallic compounds

(2014) V J Keast et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Metallic nanostructures for light trapping in energy-harvesting devices

(2014) Chuan Fei Guo et al.   Light-Science & Applications

Efficient stochastic generation of special quasirandom structures

(2013) A. van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

(2013) K. Lejaeghere et al.   CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

AuAl2 and PtAl2 as potential plasmonic materials

(2013) V.J. Keast et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

(2012) Jun Yan et al.   PHYSICAL REVIEW B

Optical dielectric function of gold

(2012) Robert L. Olmon et al.   PHYSICAL REVIEW B

Band structure of gold from many-body perturbation theory

(2012) T. Rangel et al.   PHYSICAL REVIEW B

The role of plasmons and interband transitions in the color of AuAl2, AuIn2, and AuGa2

(2011) V. J. Keast et al.   APPLIED PHYSICS LETTERS

Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals

(2010) Wolfgang S. M. Werner et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Designing materials for plasmonic systems: the alkali–noble intermetallics

(2010) M G Blaber et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Optical properties of intermetallic compounds from first principles calculations: a search for the ideal plasmonic material

(2009) M G Blaber et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Bloch-state-based interpolation: An efficient generalization of the Shirley approach to interpolating electronic structure

(2009) David Prendergast et al.   PHYSICAL REVIEW B