Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules

Bringing about matrix sparsity in linear-scaling electronic structure calculations

(2011) Emanuel H. Rubensson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

(2010) Elias Rudberg et al.   Journal of Chemical Theory and Computation

Gabedit-A graphical user interface for computational chemistry softwares

(2010) Abdul-Rahman Allouche   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Direct minimization technique for metals in density functional theory

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW B

Hartree–Fock calculations with linearly scaling memory usage

(2008) Elias Rudberg et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B