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Modeling of additive manufacturing processes for metals: Challenges and opportunities

Current opinion in solid state & materials science, 2017-08, Vol.21 (4), p.198-206

2017

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Phase-field modeling of coring during solidification of Au–Ni alloy using quaternions and CALPHAD input

Acta materialia, 2014-01, Vol.62, p.89-104

2014

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Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions

Computer physics communications, 2012-12, Vol.183 (12), p.2608-2615

2012

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A numerical algorithm for the solution of a phase-field model of polycrystalline materials

Journal of computational physics, 2010-02, Vol.229 (3), p.626-641

2010

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Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory

Journal of computational physics, 2010-01, Vol.229 (2), p.441-452

Fattebert, J.-L.

2010

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A robust solver for wavefunction-based density functional theory calculations

Electronic Structure, 2022-03, Vol.4 (1), p.15002

Fattebert, J-L

2022

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Finite element approach for density functional theory calculations on locally-refined meshes

Journal of computational physics, 2007-05, Vol.223 (2), p.759-773

2007

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Adaptive localization regions for O(N) density functional theory calculations

Journal of physics. Condensed matter, 2008-07, Vol.20 (29), p.294210-294210 (6)

Fattebert, J-L

2008

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Mechanical properties, defects and electronic behavior of carbon nanotubes

Carbon (New York), 2000, Vol.38 (11), p.1703-1711

2000

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Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems

Journal of chemical theory and computation, 2009-09, Vol.5 (9), p.2257-2264

2009

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Introductory Remarks: Linear Scaling Methods

Journal of physics. Condensed matter, 2008-07, Vol.20 (29), p.290301

2008

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Melt Pool and Microstructure Characterization for AM Model Development

Microscopy and microanalysis, 2019-08, Vol.25 (S2), p.2562-2563

2019

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O ( N ) real-space method for ab initio quantum transport calculations: Application to carbon nanotube–metal contacts

Physical review. B, Condensed matter, 2001-12, Vol.64 (24), Article 245423

2001

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Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

Computer physics communications, 2003-09, Vol.155 (1), p.1-6

2003

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Linear-scaling first-principles molecular dynamics with plane-waves accuracy

Physical review. B, Condensed matter and materials physics, 2006-03, Vol.73 (11), Article 115124

2006

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Science at LLNL with IBM Blue Gene/Q

IBM journal of research and development, 2013-01, Vol.57 (1/2), p.11-11:18

2013

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Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes, and Quantum Transport

physica status solidi (b), 2000-01, Vol.217 (1), p.685-701

2000

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Towards grid-based O ( N ) density-functional theory methods: Optimized nonorthogonal orbitals and multigrid acceleration

Physical review. B, Condensed matter, 2000-07, Vol.62 (3), p.1713-1722

2000

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Beyond homogeneous decomposition: scaling long-range forces on Massively Parallel Systems

Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, 2009, p.1-12

2009

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Density functional theory for efficient ab initio molecular dynamics simulations in solution

Journal of computational chemistry, 2002-04, Vol.23 (6), p.662-666

2002

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A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

The Journal of chemical physics, 2006-02, Vol.124 (7), p.074103-074103-12

2006

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First-principles molecular dynamics simulations in a continuum solvent

International journal of quantum chemistry, 2003-05, Vol.93 (2), p.139-147

2003

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Linear scaling first-principles molecular dynamics with controlled accuracy

Computer physics communications, 2004-09, Vol.162 (1), p.24-36

2004

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SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)

Surface review and letters, 1999-12, Vol.6 (6), p.1159-1165

1999

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Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis

Journal of the American Chemical Society, 2004-10, Vol.126 (42), p.13827-13837

2004

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Modeling of additive manufacturing processes for metals: Challenges and opportunities

Phase-field modeling of coring during solidification of Au–Ni alloy using quaternions and CALPHAD input

Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions

A numerical algorithm for the solution of a phase-field model of polycrystalline materials

Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory

A robust solver for wavefunction-based density functional theory calculations

Finite element approach for density functional theory calculations on locally-refined meshes

Adaptive localization regions for O(N) density functional theory calculations

Mechanical properties, defects and electronic behavior of carbon nanotubes

Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems

Introductory Remarks: Linear Scaling Methods

Melt Pool and Microstructure Characterization for AM Model Development

O ( N ) real-space method for ab initio quantum transport calculations: Application to carbon nanotube–metal contacts

Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

Linear-scaling first-principles molecular dynamics with plane-waves accuracy

Science at LLNL with IBM Blue Gene/Q

Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes, and Quantum Transport

Towards grid-based O ( N ) density-functional theory methods: Optimized nonorthogonal orbitals and multigrid acceleration

Beyond homogeneous decomposition: scaling long-range forces on Massively Parallel Systems

Density functional theory for efficient ab initio molecular dynamics simulations in solution

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

First-principles molecular dynamics simulations in a continuum solvent

Linear scaling first-principles molecular dynamics with controlled accuracy

SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)

Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis

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