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Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3085-3090

2011

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Competing antiferromagnetism in a quasi-2D itinerant ferromagnet: Fe3GeTe2

2d materials, 2017-03, Vol.4 (1)

2017

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Systematic study of d-wave superconductivity in the 2D repulsive Hubbard model

Physical review letters, 2005-12, Vol.95 (23), p.237001.1-237001.4, Article 237001

2005

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Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures

Physical review letters, 2018-05, Vol.120 (19), p.196001-196001, Article 196001

2018

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Successes and failures of Hubbard-corrected density functional theory: the case of Mg doped LiCoO2

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164706-164706

2014

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Charge-order fluctuations in one-dimensional silicides

Nature materials, 2008-07, Vol.7 (7), p.539-542

2008

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Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces

Scientific reports, 2016-05, Vol.6 (1), p.25452-25452, Article 25452

2016

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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

The Journal of chemical physics, 2020-05, Vol.152 (17), p.174105-174105

2020

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Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics

Journal of physical chemistry. C, 2012-11, Vol.116 (46), p.24476-24481

2012

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Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

The Journal of chemical physics, 2017-06, Vol.146 (24), p.244101-244101

2017

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Rashba effect in single-layer antimony telluroiodide SbTeI

Physical review. B, Condensed matter and materials physics, 2015-09, Vol.92 (11), Article 115302

2015

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Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond

Physical review letters, 2003-08, Vol.91 (7), p.076403-076403, Article 076403

2003

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Polaronic Transport and Current Blockades in Epitaxial Silicide Nanowires and Nanowire Arrays

Nano letters, 2013-08, Vol.13 (8), p.3684-3689

2013

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Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

The Journal of chemical physics, 2018-10, Vol.149 (16), p.164116-164116

2018

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Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca2CuO3

Physical review. X, 2014, Vol.4 (3)

2014

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Theory of electronic structure evolution in GaAsN and GaPN alloys

Physical review. B, Condensed matter, 2001-09, Vol.64 (11), Article 115208

2001

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Improved hydrocarbon potentials for sputtering studies

Journal of nuclear materials, 2011-08, Vol.415 (1), p.S183-S186

2011

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Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

The Journal of chemical physics, 2017-11, Vol.147 (17), p.174107-174107

2017

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Pseudogap and antiferromagnetic correlations in the hubbard model

Physical review letters, 2006-07, Vol.97 (3), p.036401-036401, Article 036401

2006

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Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

The Journal of chemical physics, 2008-08, Vol.129 (8), p.084311-084311-7

2008

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Evolution of III-V nitride alloy electronic structure: the localized to delocalized transition

Physical review letters, 2001-03, Vol.86 (12), p.2613-2616

2001

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Role of Hydroxyl Groups on the Stability and Catalytic Activity of Au Clusters on a Rutile Surface

The journal of physical chemistry letters, 2011-11, Vol.2 (22), p.2918-2924

2011

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Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

Physical review materials, 2018-08, Vol.2 (8), Article 085801

2018

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Microstructure and a nucleation mechanism for nanoprecipitates in PbTe-AgSbTe2

Physical review letters, 2009-10, Vol.103 (14), p.145502-145502

2009

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Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized Tin+1Xn (X=C, N) Monolayers

Physical review. B, Condensed matter and materials physics, 2013-06, Vol.87 (23)

2013

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Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics

Competing antiferromagnetism in a quasi-2D itinerant ferromagnet: Fe3GeTe2

Systematic study of d-wave superconductivity in the 2D repulsive Hubbard model

Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures

Successes and failures of Hubbard-corrected density functional theory: the case of Mg doped LiCoO2

Charge-order fluctuations in one-dimensional silicides

Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

Rashba effect in single-layer antimony telluroiodide SbTeI

Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond

Polaronic Transport and Current Blockades in Epitaxial Silicide Nanowires and Nanowire Arrays

Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca2CuO3

Theory of electronic structure evolution in GaAsN and GaPN alloys

Improved hydrocarbon potentials for sputtering studies

Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

Pseudogap and antiferromagnetic correlations in the hubbard model

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

Evolution of III-V nitride alloy electronic structure: the localized to delocalized transition

Role of Hydroxyl Groups on the Stability and Catalytic Activity of Au Clusters on a Rutile Surface

Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

Microstructure and a nucleation mechanism for nanoprecipitates in PbTe-AgSbTe2

Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized Tin+1Xn (X=C, N) Monolayers

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