RN
R. J. Needs
cond-mat.mtrl-sciphysics.comp-phcond-mat.quant-gascond-mat.str-elphysics.chem-phcond-mat.mes-hallcond-mat.supr-concond-matcond-mat.otherQuantum Theory
On Valency
published · living versionsW_2btna8by·v1 · currentpublished
Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
with D. Alfè, M. Alfredsson, J. Brodholt, M. J. Gillan M. D. Towler
1 version
W_h9dktyjg·v1published
W_fds9nvsg·v1published
W_67rqsun4·v1published
W_zwwwaa6s·v1published
W_g5fusvsh·v1published
W_x6ssmg5p·v1published
Preprints & journals
206 papers in the corpus · 1986–2025Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.40919967 · Della Pia, Flaviano, Shi, Benjamin X, Al-Hamdani, Yasmine S et al.2025 · 9 citationsThe Journal of chemical physics. 2025;163(10)
Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery2111.15247v1 · Joseph R. Nelson, Richard J. Needs, Chris J. Pickard2021 · 7 citationsPhys. Rev. Materials 5, 123801 (2021)
Chemistry and P-V-T equation of state of FeO2Hx at the base of Earth's lower mantle and their geophysical implications.36654164 · Tang, Ruilian, Liu, Jin, Kim, Duck Young et al.2023 · 17 citationsScience bulletin. 2021;66(19):1954-1958
High-throughput discovery of high-temperature conventional superconductors2105.02296v3 · Alice M. Shipley, Michael J. Hutcheon, Richard J. Needs et al.2021 · 91 citationsPhys. Rev. B 104, 054501 (2021)
Coexistence of plastic and partially diffusive phases in a helium-methane compound.34691486 · Gao, Hao, Liu, Cong, Hermann, Andreas et al.2024 · 53 citationsNational science review. 2020;7(10):1540-1547
Variational and diffusion quantum Monte Carlo calculations with the CASINO code.32321255 · Needs, R J, Towler, M D, Drummond, N D et al.2020 · 152 citationsThe Journal of chemical physics. 2020;152(15):154106
Predicting novel superconducting hydrides using machine learning approaches2001.09852v2 · Michael J. Hutcheon, Alice M. Shipley, Richard J. Needs2020 · 77 citationsPhys. Rev. B 101, 144505 (2020)
Stability and superconductivity of lanthanum and yttrium decahydrides2001.05305v3 · Alice M. Shipley, Michael J. Hutcheon, Mark S. Johnson et al.2020 · 30 citationsPhys. Rev. B 101, 224511 (2020)
First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions1902.03828v1 · Joseph C. A. Prentice, Ryo Maezono, R. J. Needs2019 · 7 citationsPhysical Review B 99, 064101 (2019)
Structural and vibrational properties of lithium under ambient conditions within density functional theory1901.08402v2 · Michael Hutcheon, Richard Needs2019 · 23 citationsPhys. Rev. B 99, 014111 (2019)
High-pressure CaF2 revisited: a new high-temperature phase and the role of phonons in the search for superionic conductivity1811.08740v1 · Joseph R. Nelson, Richard J. Needs, C. J. Pickard2018 · 9 citationsPhys. Rev. B 98, 224105 (2018)
Reply to "Comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity' "1811.08745v1 · Joseph R. Nelson, Richard J. Needs, Chris J. Pickard2018 · 3 citationsPhys. Rev. B 98, 186102 (2018)
Superionic hydrogen in Earth's deep interior1810.08766v1 · Yu He, Duck Young Kim, Chris J. Pickard et al.2018 · 4 citationsarXiv
Helium-Iron Compounds at Terapascal Pressures.30028166 · Monserrat, Bartomeu, Martinez-Canales, Miguel, Needs, Richard J et al.2018 · 42 citationsPhysical review letters. 2018;121(1):015301
Structure and Metallicity of Phase V of Hydrogen.29979086 · Monserrat, Bartomeu, Drummond, Neil D, Dalladay-Simpson, Philip et al.2018 · 83 citationsPhysical review letters. 2018;120(25):255701
Mapping uncharted territory in ice from zeolite networks to ice structures.29872048 · Engel, Edgar A, Anelli, Andrea, Ceriotti, Michele et al.2018 · 79 citationsNature communications. 2018;9(1):2173
Evidence from Quantum Monte Carlo Simulations of Large-Gap Superfluidity and BCS-BEC Crossover in Double Electron-Hole Layers.29756819 · López Ríos, Pablo, Perali, Andrea, Needs, Richard J et al.2018 · 53 citationsPhysical review letters. 2018;120(17):177701
Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values1711.06265v1 · Pablo L'opez R'ios, Bartomeu Monserrat, Richard J. Needs2017 · 1 citationPhys. Rev. B 97, 054104 (2018)
Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity.28949166 · Peng, Feng, Sun, Ying, Pickard, Chris J et al.2018 · 957 citationsPhysical review letters. 2017;119(10):107001
Using forces to accelerate first-principles anharmonic vibrational calculations1706.05387v1 · Joseph C.A. Prentice, R.J. Needs2017 · 6 citationsarXiv
Shape and energy consistent pseudopotentials for correlated electron systems.28571391 · Trail, J R, Needs, R J2018 · 60 citationsThe Journal of chemical physics. 2017;146(20):204107
High-pressure phases of group II difluorides: polymorphism and superionicity1702.00746v1 · J. R. Nelson, R. J. Needs, C. J. Pickard2017 · 33 citationsPhys. Rev. B 95, 054118 (2017)
First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond1701.01118v1 · Joseph C. A. Prentice, Bartomeu Monserrat, R. J. Needs2017 · 25 citationsPhys. Rev. B 95, 014108 (2017)
Energetics of H clusters from density functional and coupled cluster theories1611.00371v1 · J. R. Trail, P. L'opez R'ios, R. J. Needs2016 · 2 citationsPhys. Rev. B 95, 115116 (2017)
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO polymorphs1610.08992v1 · John Trail, Bartomeu Monserrat, Pablo L'opez R'ios et al.2016 · 52 citationsPhys. Rev. B 95, 121108 (2017)
Ground state structure of polymeric carbon monoxide with high energy density1609.09595v1 · Kang Xia, Jian Sun, Chris J. Pickard et al.2016 · 32 citationsPhys. Rev. B 95, 144102 (2017)
Hexagonal structure of phase III of solid hydrogen1609.07486v1 · Bartomeu Monserrat, Richard J. Needs, Eugene Gregoryanz et al.2016 · 58 citationsPhys. Rev. B 94, 134101 (2016)on Valency
Structures and finite-temperature abundances of defects in InO-II from first-principles calculations1609.04760v1 · Jamie M. Wynn, Richard J. Needs, Andrew J. Morris2016 · 1 citationarXiv
Report on the sixth blind test of organic crystal structure prediction methods.27484368 · Reilly, Anthony M, Cooper, Richard I, Adjiman, Claire S et al.2017 · 585 citationsActa crystallographica Section B, Structural science, crystal engineering and materials. 2016;72(Pt 4):439-59
Synthesis of sodium polyhydrides at high pressures.27464650 · Struzhkin, Viktor V, Kim, Duck Young, Stavrou, Elissaios et al.2018 · 110 citationsNature communications. 2016;7:12267
Vibrational effects on surface energies and band gaps in hexagonal and cubic ice.27475382 · Engel, Edgar A, Monserrat, Bartomeu, Needs, Richard J2017 · 14 citationsThe Journal of chemical physics. 2016;145(4):044703
Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets1607.01544v2 · N. D. Drummond, J. R. Trail, R. J. Needs2016 · 30 citationsPhys. Rev. B 94, 165170 (2016)
Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure.27442284 · Dewaele, Agnès, Worth, Nicholas, Pickard, Chris J et al.2018 · 125 citationsNature chemistry. 2016;8(8):784-90
Carbon Nitride Frameworks and Dense Crystalline Polymorphs1605.02893v2 · Chris J. Pickard, Ashkan Salamat, Michael J. Bojdys et al.2016 · 63 citationsPhys. Rev. B 94, 094104 (2016)on Valency
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system.27018657 · Errea, Ion, Calandra, Matteo, Pickard, Chris J et al.2016 · 329 citationsNature. 2016;532(7597):81-4
Pseudopotential for the 2D contact interaction1603.05001v1 · T. M. Whitehead, L. M. Schonenberg, N. Kongsuwan et al.2016 · 16 citationsPhysical Review A 93, 042702 (2016)
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice.26723703 · Engel, Edgar A, Monserrat, Bartomeu, Needs, Richard J2016 · 21 citationsThe Journal of chemical physics. 2015;143(24):244708
Giant electron-phonon interactions in molecular crystals and the importance of non-quadratic coupling1510.07904v1 · Bartomeu Monserrat, Edgar A. Engel, Richard J. Needs2015 · 55 citationsPhys. Rev. B 92, 140302(R) (2015)
Computational searches for iron oxides at high pressures.26471499 · Weerasinghe, Gihan L, Pickard, Chris J, Needs, R J2016 · 55 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2015;27(45):455501
High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides1510.04415v2 · Yuhao Fu, Xiangpo Du, Lijun Zhang et al.2015 · 82 citationsChem. Mater. 28, 1746 (2016)on Valency
Dissociation products and structures of solid H2S at strong compression1508.03900v2 · Yinwei Li, Lin Wang, Hanyu Liu et al.2015 · 143 citationsPhys. Rev. B 93, 020103(R) (2016)
Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice1508.02969v1 · Edgar A. Engel, Bartomeu Monserrat, Richard J. Needs2015 · 54 citationsPhysical Review X 5, 021033 (2015)
Low-energy tetrahedral polymorphs of carbon, silicon, and germanium1508.02631v1 · Andres Mujica, Chris J. Pickard, Richard J. Needs2015 · 112 citationsPhys. Rev. B 91, 214104 (2015)on Valency
Pseudopotential for the electron-electron interaction1508.02004v1 · J.H. Lloyd-Williams, R.J. Needs, G.J. Conduit2015 · 11 citationsPhys. Rev. B 92, 075106 (2015)
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures.26215251 · Drummond, N D, Monserrat, Bartomeu, Lloyd-Williams, Jonathan H et al.2016 · 110 citationsNature communications. 2015;6:7794
Trion formation in a two-dimensional hole-doped electron gas1505.07411v3 · G. G. Spink, P. L'opez R'ios, N. D. Drummond et al.2015 · 21 citationsPhys. Rev. B 94, 041410(R) (2016)
Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.25991859 · Lyle, Matthew J, Pickard, Chris J, Needs, Richard J2015 · 55 citationsProceedings of the National Academy of Sciences of the United States of America. 2015;112(22):6898-901
High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.25933334 · Errea, Ion, Calandra, Matteo, Pickard, Chris J et al.2015 · 488 citationsPhysical review letters. 2015;114(15):157004
Metallic icosahedron phase of sodium at terapascal pressures.25860756 · Li, Yinwei, Wang, Yanchao, Pickard, Chris J et al.2015 · 93 citationsPhysical review letters. 2015;114(12):125501
Calcium peroxide from ambient to high pressures.25673010 · Nelson, Joseph R, Needs, Richard J, Pickard, Chris J2015 · 37 citationsPhysical chemistry chemical physics : PCCP. 2015;17(10):6889-95
Career total: 518 works. 206 are in this corpus.Showing the 50 most recent.
Profile built from the corpus for this byline.
Author records are still filling in while the Hub is in alpha. If this is your page, you'll be able to claim it soon. Spot a mistake? Tell us.