Accurate and efficient linear scaling DFT calculations with universal applicability

Daubechies wavelets for linear scaling density functional theory

(2014) Stephan Mohr et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils

(2014) Karl A. Wilkinson et al.   Journal of Chemical Theory and Computation

Boron aggregation in the ground states of boron-carbon fullerenes

(2014) Stephan Mohr et al.   PHYSICAL REVIEW B

Revisiting the domain model for lithium intercalated graphite

(2013) Sridevi Krishnan et al.   APPLIED PHYSICS LETTERS

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

(2013) Alex Willand et al.   JOURNAL OF CHEMICAL PHYSICS

Substitutional Patterns in Boron Doped Heterofullerenes C60– nBn (n = 1–12)

(2011) Isha Garg et al.   Journal of Computational and Theoretical Nanoscience

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initiocalculation of the binding energy of impurities in semiconductors: Application to Si nanowires

(2010) Y. M. Niquet et al.   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

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