Perspective: Methods for large-scale density functional calculations on metallic systems

Geometrical Effects on the Magnetic Properties of Nanoparticles

(2016) Cono Di Paola et al.   NANO LETTERS

Self-consistent field theory based molecular dynamics with linear system-size scaling

(2014) Dorothee Richters et al.   JOURNAL OF CHEMICAL PHYSICS

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

(2014) Aftab Alam et al.   PHYSICAL REVIEW B

A variational method for density functional theory calculations on metallic systems with thousands of atoms

(2013) Álvaro Ruiz-Serrano et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

(2013) Lin Lin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The melting point of lithium: an orbital-free first-principles molecular dynamics study

(2013) Mohan Chen et al.   MOLECULAR PHYSICS

Multi-L10Domain CoPt and FePt Nanoparticles Revealed by Electron Microscopy

(2013) F. Tournus et al.   PHYSICAL REVIEW LETTERS

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

The Active Phase of Palladium during Methane Oxidation

(2012) A. Hellman et al.   Journal of Physical Chemistry Letters

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

(2012) Lin Li et al.   Journal of Physical Chemistry Letters

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix

(2011) Lin Lin et al.   ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE

Extended Lagrangian free energy molecular dynamics

(2011) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Extension and optimization of the FIND algorithm: Computing Green’s and less-than Green’s functions

(2011) S. Li et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Pole-Based approximation of the Fermi-Dirac function

(2009) Lin Lin et al.   CHINESE ANNALS OF MATHEMATICS SERIES B

Giant magnetoresistance in semiconductor/granular film heterostructures with cobalt nanoparticles

(2009) L. V. Lutsev et al.   PHYSICAL REVIEW B

Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems

(2009) Lin Lin et al.   PHYSICAL REVIEW B

Direct minimization technique for metals in density functional theory

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW B

Surface segregation of core atoms in core–shell structures

(2008) Gustavo E. Ramirez-Caballero et al.   CHEMICAL PHYSICS LETTERS

Nanoalloys:  From Theory to Applications of Alloy Clusters and Nanoparticles

(2008) Riccardo Ferrando et al.   CHEMICAL REVIEWS

Recursive inverse factorization

(2008) Emanuel H. Rubensson et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and accurate decomposition of the Fermi operator

(2008) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

H2Adsorption on 3d Transition Metal Clusters:  A Combined Infrared Spectroscopy and Density Functional Study

(2008) Ingmar Swart et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Surface Properties and Dissolution Trends of Pt3M Alloys in the Presence of Adsorbates

(2008) Yuguang Ma et al.   Journal of Physical Chemistry C

Towards a linear-scaling algorithm for electronic structure calculations with the tight-binding Korringa–Kohn–Rostoker Green function method

(2008) Rudolf Zeller   JOURNAL OF PHYSICS-CONDENSED MATTER

Density kernel optimization in the ONETEP code

(2008) P D Haynes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

PT-Scotch: A tool for efficient parallel graph ordering

(2007) C. Chevalier et al.   PARALLEL COMPUTING

Pt surface segregation in bimetallic Pt3M alloys: A density functional theory study

(2007) Yuguang Ma et al.   SURFACE SCIENCE