Publications by authors named "RJ Needs"

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Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.
Flaviano Della Pia, Benjamin X Shi, Yasmine S Al-Hamdani, Dario Alfé, Tyler A Anderson, Richard J Needs

J Chem Phys· September 2025

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Chemistry and P-V-T equation of state of FeOH at the base of Earth's lower mantle and their geophysical implications.
Ruilian Tang, Jin Liu, Duck Young Kim, Ho-Kwang Mao, Qingyang Hu, Richard J Needs

Sci Bull (Beijing)· October 2021

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Coexistence of plastic and partially diffusive phases in a helium-methane compound.
Hao Gao, Cong Liu, Andreas Hermann, Richard J Needs, Chris J Pickard

Natl Sci Rev· October 2020

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Variational and diffusion quantum Monte Carlo calculations with the CASINO code.
R J Needs, M D Towler, N D Drummond, P López Ríos, J R Trail

J Chem Phys· April 2020

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Helium-Iron Compounds at Terapascal Pressures.
Bartomeu Monserrat, Miguel Martinez-Canales, Richard J Needs, Chris J Pickard

Phys Rev Lett· July 2018

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Mapping uncharted territory in ice from zeolite networks to ice structures.
Edgar A Engel, Andrea Anelli, Michele Ceriotti, Chris J Pickard, Richard J Needs

Nat Commun· June 2018

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Structure and Metallicity of Phase V of Hydrogen.
Bartomeu Monserrat, Neil D Drummond, Philip Dalladay-Simpson, Ross T Howie, Pablo López Ríos, Richard J Needs

Phys Rev Lett· June 2018

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Evidence from Quantum Monte Carlo Simulations of Large-Gap Superfluidity and BCS-BEC Crossover in Double Electron-Hole Layers.
Pablo López Ríos, Andrea Perali, Richard J Needs, David Neilson

Phys Rev Lett· April 2018

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Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity.
Feng Peng, Ying Sun, Chris J Pickard, Richard J Needs, Qiang Wu

Phys Rev Lett· September 2017

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Shape and energy consistent pseudopotentials for correlated electron systems.
J R Trail, R J Needs

J Chem Phys· May 2017

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Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure.
Agnès Dewaele, Nicholas Worth, Chris J Pickard, Richard J Needs, Sakura Pascarelli

Nat Chem· August 2016

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Report on the sixth blind test of organic crystal structure prediction methods.
Anthony M Reilly, Richard I Cooper, Claire S Adjiman, Saswata Bhattacharya, A Daniel Boese, Richard J Needs

Acta Crystallogr B Struct Sci Cryst Eng Mater· August 2016

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Synthesis of sodium polyhydrides at high pressures.
Viktor V Struzhkin, Duck Young Kim, Elissaios Stavrou, Takaki Muramatsu, Ho-Kwang Mao, Richard J Needs

Nat Commun· July 2016

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Vibrational effects on surface energies and band gaps in hexagonal and cubic ice.
Edgar A Engel, Bartomeu Monserrat, Richard J Needs

J Chem Phys· July 2016

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Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system.
Ion Errea, Matteo Calandra, Chris J Pickard, Joseph R Nelson, Richard J Needs

Nature· April 2016

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Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice.
Edgar A Engel, Bartomeu Monserrat, Richard J Needs

J Chem Phys· December 2015

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Computational searches for iron oxides at high pressures.
Gihan L Weerasinghe, Chris J Pickard, R J Needs

J Phys Condens Matter· November 2015

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Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures.
N D Drummond, Bartomeu Monserrat, Jonathan H Lloyd-Williams, P López Ríos, Chris J Pickard, R J Needs

Nat Commun· July 2015

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Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.
Matthew J Lyle, Chris J Pickard, Richard J Needs

Proc Natl Acad Sci U S A· June 2015

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High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.
Ion Errea, Matteo Calandra, Chris J Pickard, Joseph Nelson, Richard J Needs

Phys Rev Lett· April 2015

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Calcium peroxide from ambient to high pressures.
Joseph R Nelson, Richard J Needs, Chris J Pickard

Phys Chem Chem Phys· March 2015

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Metallic icosahedron phase of sodium at terapascal pressures.
Yinwei Li, Yanchao Wang, Chris J Pickard, Richard J Needs, Yi Wang

Phys Rev Lett· March 2015

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Correlated electron pseudopotentials for 3d-transition metals.
J R Trail, R J Needs

J Chem Phys· February 2015

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Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple.
Bartomeu Monserrat, Richard J Needs, Chris J Pickard

J Chem Phys· October 2014

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Compression algorithm for multideterminant wave functions.
Gihan L Weerasinghe, Pablo López Ríos, Richard J Needs

Phys Rev E Stat Nonlin Soft Matter Phys· February 2014

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