相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis
M. J. Rayson
COMPUTER PHYSICS COMMUNICATIONS (2010)
Identification of the dinitrogen ⟨001⟩ split interstitial H1a in diamond
S. Liggins et al.
PHYSICAL REVIEW B (2010)
Toward a Practical Method for Adaptive QM/MM Simulations
Rosa E. Bulo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Nitrogen-pair paramagnetic defects in diamond: A density functional study
K. M. Etmimi et al.
PHYSICAL REVIEW B (2009)
Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems
M. J. Rayson et al.
PHYSICAL REVIEW B (2009)
Model thermodynamics and the role of free-carrier energy at high temperatures: Nitrogen and boron pairing in diamond
R. M. MacLeod et al.
PHYSICAL REVIEW B (2009)
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
Christoph Freysoldt et al.
PHYSICAL REVIEW LETTERS (2009)
Rapid iterative method for electronic-structure eigenproblems using localised basis functions
M. J. Rayson et al.
COMPUTER PHYSICS COMMUNICATIONS (2008)
First principles method for the calculation of zero-field splitting tensors in periodic systems
M. J. Rayson et al.
PHYSICAL REVIEW B (2008)
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Stephan Lany et al.
PHYSICAL REVIEW B (2008)
Lagrange-Lobatto interpolating polynomials in the discrete variable representation
M. J. Rayson
PHYSICAL REVIEW E (2007)
Metastable Frenkel pairs and the W11-W14 electron paramagnetic resonance centers in diamond
J. P. Goss et al.
PHYSICAL REVIEW B (2007)
Low-complexity method for large-scale self-consistent ab initio electronic structure calculations without localization
M. J. Rayson
PHYSICAL REVIEW B (2007)
Donor levels for selected n-type dopants in diamond:: A computational study of the effect of supercell size
J. P. Goss et al.
PHYSICAL REVIEW B (2006)
Relationship between binding site and pressure dependence for defect-hydrogen complexes in ZnO
M. G. Wardle et al.
APPLIED PHYSICS LETTERS (2006)
Pattern formation on carbon nanotube surfaces
Chris P. Ewels et al.
PHYSICAL REVIEW LETTERS (2006)
First-principles study of the diffusion of hydrogen in ZnO
M. G. Wardle et al.
PHYSICAL REVIEW LETTERS (2006)
Theory of Fe, Co, Ni, Cu, and their complexes with hydrogen in ZnO
MG Wardle et al.
PHYSICAL REVIEW B (2005)
Importance of quantum tunneling in vacancy-hydrogen complexes in diamond
MJ Shaw et al.
PHYSICAL REVIEW LETTERS (2005)
Vacancy-impurity complexes and limitations for implantation doping of diamond
JP Goss et al.
PHYSICAL REVIEW B (2005)
Theory of Li in ZnO:: A limitation for Li-based p-type doping -: art. no. 155205
MG Wardle et al.
PHYSICAL REVIEW B (2005)
Learn on the fly:: A hybrid classical and quantum-mechanical molecular dynamics simulation -: art. no. 175503
G Csányi et al.
PHYSICAL REVIEW LETTERS (2004)
First principles calculation of zero-field splitting tensors
MJ Rayson et al.
PHYSICA B-CONDENSED MATTER (2003)
Asymmetry and long-range character of lattice deformation by neutral oxygen vacancy in α-quartz -: art. no. 024108
VB Sulimov et al.
PHYSICAL REVIEW B (2002)
Influence of dislocations on electron energy-loss spectra in gallium nitride
CJ Fall et al.
PHYSICAL REVIEW B (2002)
Dislocations in diamond:: Electron energy-loss spectroscopy -: art. no. 205206
CJ Fall et al.
PHYSICAL REVIEW B (2002)
Stress tensors and dilatation of interstitial defects in diamond
JP Goss et al.
PHYSICAL REVIEW B (2002)
Methods for optimizing large molecules - Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)
O Farkas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Self-interstitial aggregation in diamond -: art. no. 195208
JP Goss et al.
PHYSICAL REVIEW B (2001)
Oxygen and dioxygen centers in Si and Ge:: Density-functional calculations
J Coutinho et al.
PHYSICAL REVIEW B (2000)