DOI: 10.1016/j.cpc.2004.06.068. Linear scaling first-principles molecular dynamics with controlled accuracy

Linear scaling first-principles molecular dynamics with controlled accuracy

10.1016/j.cpc.2004.06.068

Crossref journal-article

Elsevier BV

Computer Physics Communications (78)

Bibliography

Fattebert, J.-L., & Gygi, F. (2004). Linear scaling first-principles molecular dynamics with controlled accuracy. Computer Physics Communications, 162(1), 24â36.

Authors 2

Jean-Luc Fattebert (first)
François Gygi (additional)

References 30 Referenced 54

10.1016/S1359-0286(96)80114-8 / Curr. Opin. Solid State Mater. Sci. / Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations by Galli (1996)
10.1103/RevModPhys.71.1085 / Rev. Mod. Phys. / Linear scaling electronic structure methods by Goedecker (1999)
10.1103/PhysRevB.53.7147 / Phys. Rev. B / Linear-scaling density-functional-theory technique: The density-matrix approach by Hernandez (1996)
10.1143/JPSJ.66.3710 / J. Phys. Soc. Jpn. / Fully-selfconsistent electronic-structure calculation using nonorthogonal localized orbitals within a finite-difference real-space scheme and ultrasoft pseudopotential by Hoshi (1997)
10.1103/PhysRevB.62.1713 / Phys. Rev. B / Towards grid-based O(N) density-functional theory methods: optimized non-orthogonal orbitals and multigrid acceleration by Fattebert (2000)
10.1088/0953-8984/13/25/301 / J. Phys.: Condens. Matter / Localized orbitals in silicon by Mortensen (2001)
10.1103/PhysRevB.55.13485 / Phys. Rev. B / Basis functions for linear-scaling first-principles calculations by Hernandez (1997)
10.1143/JPSJ.67.3844 / J. Phys. Soc. Jpn. / Large-scale electronic-structure calculations based on the adaptive finite-element method by Tsuchida (1998)
10.1016/S0010-4655(02)00461-7 / Comput. Phys. Comm. / Total-energy calculations on a real space grid with localized functions and a plane-wave basis by Mostofi (2002)
10.1103/PhysRevB.47.9973 / Phys. Rev. B / Orbital formulation for electronic-structure calculations with linear system-size scaling by Mauri (1993)
10.1103/PhysRevLett.73.122 / Phys. Rev. Lett. / Efficient linear scaling algorithm for tight-binding molecular dynamics by Goedecker (1994)
10.1103/PhysRevB.50.4316 / Phys. Rev. B / Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling by Mauri (1994)
10.1103/PhysRevB.51.1456 / Phys. Rev. B / Linear system size scaling methods for electronic structure calculations by Ordejon (1995)
10.1103/PhysRevB.51.9455 / Phys. Rev. B / Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals by Goedecker (1995)
10.1103/PhysRevB.52.1640 / Phys. Rev. B / Total-energy global optimizations using nonorthogonal localized orbitals by Kim (1995)
10.1103/PhysRevB.60.R16283 / Phys. Rev. B / Atomic layering at the liquid silicon surface: A first-principles simulation by Fabricius (1999)
10.1103/PhysRevB.56.12847 / Phys. Rev. B / Maximally localized generalized Wannier functions for composite energy bands by Marzari (1997)
10.1103/PhysRevB.39.4997 / Phys. Rev. B / Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation by Stich (1989)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. / Generalized gradient approximation made simple by Perdew (1996)
10.1103/PhysRevB.40.2980 / Phys. Rev. B / Generalized norm-conserving pseudopotentials by Hamann (1989)
10.1103/PhysRevB.43.1993 / Phys. Rev. B / Efficient pseudopotentials for plane-wave calculations by Troullier (1991)
10.1103/PhysRevB.54.14362 / Phys. Rev. B / Real-space multigrid-based approach to large-scale electronic structure calculations by Briggs (1996)
10.1103/RevModPhys.64.1045 / Rev. Mod. Phys. / Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients by Payne (1992)
{'key': '10.1016/j.cpc.2004.06.068_BIB024', 'article-title': 'Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures', 'volume': 'vol. X', 'author': 'Fattebert', 'year': '2003'} / Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures by Fattebert (2003)
10.1145/321296.321305 / J. ACM / Iterative procedures for nonlinear integral equations by Anderson (1965)
10.1016/S0010-4655(03)00315-1 / Comput. Phys. Comm. / Computation of maximally localized Wannier functions using a simultaneous diagonalization algorithm by Gygi (2003)
10.1103/PhysRevLett.80.1800 / Phys. Rev. Lett. / Quantum-mechanical position operator in extended systems by Resta (1998)
10.1103/PhysRevB.62.16412 / Phys. Rev. B / Comparison of the convergence properties of linear-scaling electronic-structure schemes for nonorthogonal bases by Stephan (2000)
10.1002/jcc.10069 / J. Comput. Chem. / Density functional theory for efficient ab initio molecular dynamics simulations in solution by Fattebert (2002)
{'key': '10.1016/j.cpc.2004.06.068_BIB030', 'series-title': 'MGmol, a real-space multigrid first-principles molecular dynamics code, CASC', 'author': 'Fattebert', 'year': '2001-2004'} / MGmol, a real-space multigrid first-principles molecular dynamics code, CASC by Fattebert (2001-2004)

Dates

Type	When
Created	21 years, 1 month ago (July 30, 2004, 1:36 a.m.)
Deposited	6 years, 6 months ago (Feb. 5, 2019, 4:54 a.m.)
Indexed	11 months, 1 week ago (Sept. 19, 2024, 10:58 a.m.)
Issued	21 years ago (Sept. 1, 2004)
Published	21 years ago (Sept. 1, 2004)
Published Print	21 years ago (Sept. 1, 2004)

Funders 0

None

BibTeX

@article{Fattebert_2004, title={Linear scaling first-principles molecular dynamics with controlled accuracy}, volume={162}, ISSN={0010-4655}, url={http://dx.doi.org/10.1016/j.cpc.2004.06.068}, DOI={10.1016/j.cpc.2004.06.068}, number={1}, journal={Computer Physics Communications}, publisher={Elsevier BV}, author={Fattebert, Jean-Luc and Gygi, François}, year={2004}, month=sep, pages={24–36} }

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