Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

Teruo Atsumi; Hiromi Nakai

doi:10.1016/j.cplett.2010.03.012

Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

Chemical Physics Letters ◽

10.1016/j.cplett.2010.03.012 ◽

2010 ◽

Vol 490 (1-3) ◽

pp. 102-108 ◽

Cited By ~ 13

Author(s):

Teruo Atsumi ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Ab Initio ◽

Geometry Optimization ◽

Ab Initio Molecular Dynamics ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.2839857 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094101 ◽

Cited By ~ 15

Author(s):

Teruo Atsumi ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Molecular Orbital ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Wetting and Capillary Condensation in Symmetric Polymer Blends: A Comparison between Monte Carlo Simulations and Self-Consistent Field Calculations

Macromolecules ◽

10.1021/ma980052x ◽

1998 ◽

Vol 31 (23) ◽

pp. 8323-8346 ◽

Cited By ~ 64

Author(s):

M. Müller ◽

K. Binder

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Polymer Blends ◽

Capillary Condensation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Coarse‐Grained Dendrimers in a Good Solvent: Comparison of Monte Carlo Simulations, Self‐Consistent Field Theory, and a Hybrid Modeling Strategy

Macromolecular Theory and Simulations ◽

10.1002/mats.201800064 ◽

2019 ◽

Vol 28 (4) ◽

pp. 1800064 ◽

Cited By ~ 1

Author(s):

Johan Bergsma ◽

Jasper van der Gucht ◽

Frans A. M. Leermakers

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Hybrid Modeling ◽

Coarse Grained ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory ◽

Modeling Strategy

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Symmetric diblock copolymers in thin films. I. Phase stability in self-consistent field calculations and Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.479778 ◽

1999 ◽

Vol 111 (11) ◽

pp. 5241-5250 ◽

Cited By ~ 127

Author(s):

T. Geisinger ◽

M. Müller ◽

K. Binder

Keyword(s):

Thin Films ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Phase Stability ◽

Diblock Copolymers ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Depletion profiles for dilute solutions of linear chains, stars and H-branched molecules by self-consistent field calculations and Monte Carlo simulations

Soft Matter ◽

10.1039/c1sm05651d ◽

2011 ◽

Vol 7 (21) ◽

pp. 10258 ◽

Cited By ~ 4

Author(s):

Z. Preisler ◽

P. Košovan ◽

J. Kuldová ◽

F. Uhlík ◽

Z. Limpouchová ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Dilute Solutions ◽

Consistent Field ◽

Linear Chains ◽

Self Consistent ◽

Self Consistent Field

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Interface and Surface Properties of Short Polymers in Solution: Monte Carlo Simulations and Self-Consistent Field Theory

Macromolecules ◽

10.1021/ma991796t ◽

2000 ◽

Vol 33 (10) ◽

pp. 3902-3923 ◽

Cited By ~ 115

Author(s):

M. Müller ◽

L. Gonzalez MacDowell

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Surface Properties ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Studying soft matter with “soft” potentials: fast lattice Monte Carlo simulations and corresponding lattice self-consistent field calculations

Soft Matter ◽

10.1039/b909078a ◽

2009 ◽

Vol 5 (22) ◽

pp. 4564 ◽

Cited By ~ 26

Author(s):

Qiang Wang

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Soft Matter ◽

Lattice Monte Carlo ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Monte Carlo simulations and self-consistent field theory applied to calculations of density profiles in A1BA2 triblock copolymer melts

Polimery ◽

10.14314/polimery.2014.580 ◽

2014 ◽

Vol 59 (7/8) ◽

pp. 580-584

Author(s):

Michal Dziecielski ◽

Sebastian Woloszczuk ◽

Michal Banaszak

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Triblock Copolymer ◽

Density Profiles ◽

Consistent Field ◽

Copolymer Melts ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Quantitative Comparison of Self-Consistent Field Theories for Polymers near Interfaces with Monte Carlo Simulations

Macromolecules ◽

10.1021/ma00129a024 ◽

1995 ◽

Vol 28 (25) ◽

pp. 8639-8645 ◽

Cited By ~ 55

Author(s):

Friederike Schmid ◽

Marcus Mueller

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Quantitative Comparison ◽

Field Theories ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.4966919 ◽

2016 ◽

Vol 145 (18) ◽

pp. 184901 ◽

Cited By ~ 14

Author(s):

Cristina Greco ◽

Ying Jiang ◽

Jeff Z. Y. Chen ◽

Kurt Kremer ◽

Kostas Ch. Daoulas

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Free Energies ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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