Solution of large eigenvalue problems in electronic structure calculations
Predicting the structural and electronic properties of complex systems is one of the
outstanding problems in condensed matter physics. Central to most methods used in …
outstanding problems in condensed matter physics. Central to most methods used in …
[图书][B] First-principles calculations in real-space formalism: electronic configurations and transport properties of nanostructures
K Hirose, T Ono, Y Fujimoto, S Tsukamoto - 2005 - books.google.com
With cutting-edge materials and minute electronic devices being produced by the latest
nanoscale fabrication technology, it is essential for scientists and engineers to rely on first …
nanoscale fabrication technology, it is essential for scientists and engineers to rely on first …
Large-scale electronic-structure calculations with multigrid acceleration
EL Briggs, DJ Sullivan, J Bernholc - Physical Review B, 1995 - APS
We have developed a set of techniques for performing large-scale ab initio calculations
using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit …
using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit …
Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems
P Suryanarayana, PP Pratapa, JE Pask - Computer Physics …, 2019 - Elsevier
Abstract We present the Alternating Anderson–Richardson (AAR) method: an efficient and
scalable alternative to preconditioned Krylov solvers for the solution of large, sparse linear …
scalable alternative to preconditioned Krylov solvers for the solution of large, sparse linear …
A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation
H Takahashi, N Matubayasi, M Nakahara… - The Journal of chemical …, 2004 - pubs.aip.org
A methodology has been proposed to compute the solvation free energy of a molecule
described quantum chemically by means of quantum mechanical/molecular mechanical …
described quantum chemically by means of quantum mechanical/molecular mechanical …
[图书][B] Computational nanoscience: Applications for molecules, clusters, and solids
K Varga, JA Driscoll - 2011 - books.google.com
Computer simulation is an indispensable research tool in modeling, understanding and
predicting nanoscale phenomena. However, the advanced computer codes used by …
predicting nanoscale phenomena. However, the advanced computer codes used by …
Structure, stability and electronic properties of zirconium nitride nanoclusters
P Bhagowati, MB Sahariah - Nanotechnology, 2023 - iopscience.iop.org
Zirconium nitride (ZrN) is an industrial material having very high melting point, hardness and
chemical stability. Compared to the bulk ZrN, its nanoclusters (NCs) are rarely explored. In …
chemical stability. Compared to the bulk ZrN, its nanoclusters (NCs) are rarely explored. In …
Si clusters/defective graphene composites as Li-ion batteries anode materials: a density functional study
M Li, YJ Liu, J Zhao, X Wang - Applied Surface Science, 2015 - Elsevier
Recently, the Si/graphene hybrid composites have attracted considerable attention due to
their potential application for Li-ion batteries. How to effectively anchor Si clusters to …
their potential application for Li-ion batteries. How to effectively anchor Si clusters to …
A spectral scheme for Kohn–Sham density functional theory of clusters
Starting from the observation that one of the most successful methods for solving the Kohn–
Sham equations for periodic systems–the plane-wave method–is a spectral method based …
Sham equations for periodic systems–the plane-wave method–is a spectral method based …
A comparison of Car—Parrinello and Born—Oppenheimer generalized valence bond molecular dynamics
DA Gibson, IV Ionova, EA Carter - Chemical physics letters, 1995 - Elsevier
Two methods for performing ab initio molecular dynamics using a generalized valence bond
electronic wave function are compared: the Car—Parrinello and Born—Oppenheimer …
electronic wave function are compared: the Car—Parrinello and Born—Oppenheimer …