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Pseudopotentials periodic table: From H to Pu
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journal
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December 2014 |
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Spin transition in (Mg,Fe)SiO3 perovskite under pressure
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journal
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November 2008 |
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Phase transitions in MgSiO3 post-perovskite in super-Earth mantles
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journal
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November 2017 |
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Vacancies in MgO at ultrahigh pressure: About mantle rheology of super-Earths
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journal
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May 2018 |
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Mass-dependent dynamics of terrestrial exoplanets using ab initio mineral properties
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journal
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January 2019 |
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First principles phonon calculations in materials science
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journal
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November 2015 |
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Spin transition and equations of state of (Mg, Fe)O solid solutions
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journal
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January 2007 |
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Constraints on magnetic energy and mantle conductivity from the forced nutations of the Earth
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journal
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January 1992 |
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Refinement of enthalpy measurement of MgSiO 3 perovskite and negative pressure-temperature slopes for Perovskite-forming reactions
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journal
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September 1993 |
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Experimental evidence for a phase transition in magnesium oxide at exoplanet pressures
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journal
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September 2013 |
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Connection between Mott physics and crystal structure in a series of transition metal binary compounds
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journal
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March 2019 |
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Implications of the iron oxide phase transition on the interiors of rocky exoplanets
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journal
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February 2021 |
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Anomalous compressibility of ferropericlase throughout the iron spin cross-over
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journal
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May 2009 |
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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journal
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September 2009 |
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Advanced capabilities for materials modelling with Quantum ESPRESSO
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journal
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October 2017 |
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Thermal Properties of the Inhomogeneous Electron Gas
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journal
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March 1965 |
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Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
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journal
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February 2020 |
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Phonon dispersion throughout the iron spin crossover in ferropericlase
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journal
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September 2020 |
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Thermodynamic properties of ε -Fe with thermal electronic excitation effects on vibrational spectra
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journal
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April 2021 |
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B 1 − B 2 phase transition of ferropericlase at planetary interior conditions
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journal
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April 2022 |
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Special points for Brillouin-zone integrations
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journal
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June 1976 |
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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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journal
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April 1990 |
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Invariant molecular-dynamics approach to structural phase transitions
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journal
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August 1991 |
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Band theory and Mott insulators: Hubbard U instead of Stoner I
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journal
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July 1991 |
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Energy versus free-energy conservation in first-principles molecular dynamics
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journal
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May 1992 |
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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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journal
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August 1995 |
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Insulating gap in FeO: Correlations and covalency
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journal
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May 1997 |
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Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
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journal
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January 2005 |
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Orbital-selective pressure-driven metal to insulator transition in FeO from dynamical mean-field theory
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journal
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November 2010 |
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Ab initio simulations of MgO under extreme conditions
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journal
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April 2014 |
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First-principles study of intermediate-spin ferrous iron in the Earth's lower mantle
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journal
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November 2014 |
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Hubbard parameters from density-functional perturbation theory
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journal
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August 2018 |
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Ab initio molecular dynamics with variable cell shape: Application to MgSiO 3
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journal
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June 1993 |
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Equation of State and Shear Strength at Multimegabar Pressures: Magnesium Oxide to 227 GPa
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journal
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February 1995 |
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Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
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Spin Transition in Magnesiowüstite in Earth’s Lower Mantle
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journal
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May 2006 |
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Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
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journal
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September 2006 |
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Energetics and cathode voltages of Li M PO 4 olivines ( M = Fe , Mn) from extended Hubbard functionals
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journal
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March 2019 |
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LDA + U s c calculations of phase relations in FeO
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journal
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June 2020 |
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Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
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journal
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January 1996 |
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Thermodynamics of Crystals
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November 1972 |
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Iron Partitioning in Earth's Mantle: Toward a Deep Lower Mantle Discontinuity
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journal
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April 2003 |
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Dissociation of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets
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journal
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February 2006 |
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Phase Transition of FeO and Stratification in Earth's Outer Core
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journal
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November 2011 |
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Magnetic Collapse in Transition Metal Oxides at High Pressure: Implications for the Earth
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journal
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January 1997 |
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Stability of Ferropericlase in the Lower Mantle
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journal
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July 2000 |
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Sediments at the Top of Earth's Core
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journal
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November 2000 |
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Oxygen fugacities of extrasolar rocks: Evidence for an Earth-like geochemistry of exoplanets
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journal
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October 2019 |
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Spin-State Crossover of Iron in Lower-Mantle Minerals: Results of DFT+U Investigations
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journal
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January 2010 |
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Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory
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journal
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January 2010 |