CASTEP References

A list of papers published using CASTEP can be found at the Dassault Systèmes website.

Aarons, J. "A New CASTEP and ONETEP Geometry Optimiser", http://www.hector.ac.uk/cse/distributedcse/reports/castep-geom/castep-geom/HTML/dCSE_project.html.

Ackland, G.J. "Embrittlement and the Bistable Crystal Structure of Zirconium Hydride", Phys. Rev. Lett., 80, 2233-2236 (1998).

Ackland, G.J.; Warren, M.C.; Clark, S. J. "Practical methods in ab initio lattice dynamics", J. Phys.: Condens. Matter, 9, 7861-7872 (1997).

Adamo, C.; Barone V., "Toward reliable density functional methods without adjustable parameters: The PBE0 model", J. Chem. Phys., 110, 6158-6170 (1998).

Al Allak, H. M.; Clark, S. J. "Valence-band offset of the lattice-matched Β-FeSi2(100)/Si(001) heterostructure", Phys. Rev. B, 63, 033311 (2001).

Alfe, D. "Ab initio molecular dynamics, a simple algorithm for charge extrapolation", Comput. Phys. Commun., 118, 31-33 (1999).

Ambros-Drachl, C.; Majewski, J. A.; Vogl, P.; Leising, G. "First-principles studies of the structural and optical properties of crystalline poly(para-phenylene)", Phys. Rev. B, 51, 9668-9676 (1995).

Ambrosetti, A.; Reilly, A. M.; DiStasio Jr., R. A.; Tkatchenko, A. "Long-range correlation energy calculated from coupled atomic response functions", J. Chem Phys., 140, 18A508 (2014).

Amin, A.; Newnham, R.E.; Cross, L.E.; Cox, D.E. "Phenomenological and structural study of a low-temperature phase transition in the PbZrO3 - PbTiO3 system", J. Solid State Chem., 37, 248-255 (1981).

Andersen, H. C. "Molecular dynamics simulations at constant pressure and/or temperature", J. Chem. Phys., 72, 2384-2393 (1980).

Anderson, O. L. "A simplified method for calculating the Debye temperature from elastic constants", J. Phys. Chem. Solids, 24, 909-917 (1963).

Anisimov, V. ; Zaanen, J.; Andersen, O.K. "Band theory and Mott insulators: Hubbard U instead of Stoner I", Phys. Rev. B, 44, 943 (1991).

Arias, T.; Payne, M. C.; Joannopoulos, J. D. "Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions", Phys. Rev. Lett., 69, 1077-1080 (1992).

Asahi, R.; Mannstadt, W.; Freeman, A. J. "Optical properties and electronic structures of semiconductors with screened-exchange LDA", Phys. Rev. B, 59, 7486-7492 (1999).

Ashcroft, N. W.; Mermin, N. D. Solid State Physics, Saunders College: Philadelphia (1976).

Bachelet, G. B.; Hamann, D. R.; Schluter, M. "Pseudopotentials that work: From H to Pu", Phys. Rev. B, 26, 4199-4228 (1982).

Bartók, A. P.; Yates, J. R. "Regularized SCAN functional",J. Chem. Phys. ,150, 161101 (2019).

Baroni, S.; de Gironcoli, S.; dal Corso, A.; Giannozzi, P. "Phonons and related crystal properties from density-functional perturbation theory", Rev. Mod. Phys., 73, 515-562 (2001).

Baroni, S.; Giannozzi, P.; Testa, A. "Green's function approach to linear response in solids", Phys. Rev. Lett., 58, 1861-1864 (1987).

Barzilai, J.; Borwein, J. M. "2-Point step size gradient methods", IMA J. Numer. Anal., 8, 141-148 (1988).

Becke, A. D. "Density-functional exchange-energy approximation with correct asymptotic behaviour", Phys. Rev. A, 38, 3098-3100 (1988).

Becke, A. D.; Edgecombe, K. E. "A simple measure of electron localization in atomic and molecular systems", J. Chem. Phys., 92, 5397-5403 (1990).

Becke, A. D. "Density-functional thermochemistry. III. The role of exact exchange", J. Chem. Phys., 98, 5648-5652 (1993).

Bellaiche, L.; Vanderbilt, D. "Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites", Phys. Rev. B, 61, 7877-7782 (2000).

Birch, F. "Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300 K", J. Geophys. Res., 83, 1257-1268 (1978).

Blöchl, P.E. Phys. Rev. B, 50, 17 953 (1994).

Bonhomme et al. "First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View", Chem. Rev., 112, 5733-5779 (2012).

Born, M.; Huang, K. Dynamical Theory of Crystal Lattices, Oxford University Press: Oxford (1954).

Boyd, R. W. Nonlinear Optics, Elsevier (2003)

Bradley, C. R.; Cracknell, A. P. The Mathematical Theory of Symmetry in Solids, Clarendon Press, Oxford (1972).

Ceperley, D. M.; Alder, B. J. "Ground State of the Electron Gas by a Stochastic Method", Phys. Rev. Lett., 45, 566-569 (1980).

Ceperley, D. M.; Alder, B. J. "Ground State of the Electron Gas by a Stochastic Method", Phys. Rev. Lett., 45, 566-569 (1980).

Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. "First principles methods using CASTEP", Zeitschrift fuer Kristallographie, 220 (5-6), 567-570 (2005).

Cococcioni, M.; de Gironcoli, S. "Linear response approach to the calculation of the effective interaction parameters in the LDA+U method", Phys. Rev. B, 71, 035105 (2005).

Cocula, V.; Starrost, F.; Watson, S. C.; Carter, E. A. "Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals", J. Chem. Phys., 119, 7659-7671 (2003).

Cohen, R. E.; Gülseren, O.; Hemley, R. J. "Accuracy of equation-of-state formulations", Am. Mineral., 85, 338-344 (2000).

Corso, A.D.; Conte, A.M. "Spin-orbit coupling with ultrasoft pseudopotentials", Phys. Rev. B., 71, 115106 (2005).

Davidson, E.R.; Chakravorty, S. "A test of the Hirshfeld definition of atomic charges and moments", Theor. Chim. Acta, 83, 319-330 (1992).

Deyirmenjian, V. B.; Heine, V.; Payne, M. C.; Milman, V.; Lynden-Bell, R. M.; Finnis, M. W. "Ab Initio Atomistic Simulation of the Strength of Defective Aluminum and Tests of Empirical Force Models", Phys. Rev. B, 52, 15191-15207 (1995).

de Vita, A. Ph.D. Thesis, Keele University, UK (1992).

de Vita, A.; Manassidis, I.; Lin, J. S.; Gillan, M. J. "The energetics of Frenkel defects in Li2O from 1st principles", Europhys. Lett., 19, 605-610 (1992).

de Walle, C. G. V.; Blöchl, P. E. "First-principles calculations of hyperfine parameters", Phys. Rev. B, 47, 4244 (1993).

Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. "Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study", Phys. Rev. B, 57, 1505 (1998).

Dziedzic, J.; Helal, H. H.; Skylaris, C.-K.; Mostofi, A. A.; Payne, M. C. "Minimal parameter implicit solvent model for ab initio electronic-structure calculations", Europhys. Lett., 95, 43001 (2011).

Dziedzic, J.; Fox, S. J.; Fox, T.; Tautermann, C. S.; Skylaris, C.-K. "Large-Scale DFT Calculations in Implicit Solvent - A Case Study on the T4 Lysozyme L99A/M102Q Protein", Int. J. Quantum Chem., 113, 771-785 (2013).

Fattebert, J.-L.; Gygi, F. "Density Functional Theory for Efficient Ab Initio Molecular Dynamics Simulations in Solution", J. Comput. Chem., 23, 662-666 (2002).

Fattebert, J.-L.; Gygi, F. "First-Principles Molecular Dynamics Simulations in a Continuum Solvent", Int. J. Quant. Chem., 93, 139-147 (2003).

Flubacher, P.; Leadbetter, A. J.; Morrison, J. A. "The heat capacity of pure silicon and germanium and properties of their vibrational frequency spectra", Phil. Mag., 4, 273-294 (1959).

Fox, S. J.; Dziedzic, J.; Fox, T.; Tautermann, C. S.; Skylaris, C.-K. "Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site", Proteins, 82, 3335-3346 (2014).

Francis, G. P.; Payne, M. C. "Finite Basis Set Corrections to Total Energy Pseudopotential Calculations", J. Phys.: Condens. Matter, 2, 4395-4404 (1990).

Frantti, J. et al. "Neutron diffraction studies of Pb(ZrxTi1-x)O3 ceramics", Jpn. J. Appl. Phys., Pt. I, 39, 5697-5703 (2000).

Fuggle, J.C., Inglesfield, J.E. (Eds.) "Unoccupied Electronic States", Springer, Berlin (1992).

Gale, J. D.; Rohl, A. L.; Milman, V.; Warren, M. C. "An ab initio study of the structure and properties of aluminium hydroxide: gibbsite and bayerite", J. Phys. Chem. B, 105, 10236-10242 (2001).

Gao, S-P.; Pickard, C.J.; Payne, M.C.; Zhu, J.; Yuan, J. "Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements", Phys. Rev. B, 77, 115122 (2008).

Godby, R. W. "Exchange and correlation in solids", Top. Appl. Phys., 69, 51-88 (1992).

Gonze, X.; Allan, D. C.; Teter, M. P. "Dielectric tensor, effective charges, and phonons in a-quartz by variational density-functional perturbation theory", Phys. Rev. Lett., 68, 3603-3606 (1994).

Gonze, X. "First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm", Phys. Rev. B, 55, 10337-10354 (1997).

Govind, N.; Petersen, M.; Fitzgerald, G.; King-Smith, D.; Andzelm, J. "A generalized synchronous transit method for transition state location", Comput. Mater. Sci., 28, 250-258 (2003).

Green, T. F. G.; Yates, J. R. "Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation", J. Chem. Phys., 140, 234106 (2014).

Hakala, M.; Puska, M. J.; Nieminen, R. M. "First-principles calculations of interstitial boron in silicon", Phys. Rev. B, 61, 8155-8161 (2000).

Hamann, D. R.; Schluter, M.; Chiang, C. "Norm-Conserving Pseudopotentials", Phys. Rev. Lett., 43, 1494-1497 (1979).

Hammer, B.; Hansen, L. B.; Norskov, J. K. "Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals", Phys. Rev. B, 59, 7413-7421 (1999).

Harris, R.K. "Nuclear spin properties and notation", In: Encyclopedia of nuclear magnetic resonance, Grant, D.M.; Harris, R.K., editors. Chichester: John Wiley & Sons; 5, 3301 (1996).

Hebert, C. "Practical aspects of running the WIEN2k code for electron spectroscopy", Micron, 38, 12-28 (2007).

Henkelman, G.; Jónsson, H. "Improved tangent estimate in the nudged elastic band method for finding energy paths and saddle points", J. Chem. Phys., 113, 9978 (2000).

Heßelman, A.; Görling, A. "Blindness of the Exact Density Response Function to Certain Types of Electronic Excitations: Implications for Time-Dependent Density-Functional Theory", Phys. Rev. Lett., 102, 233003 (2009).

Heyd, J.; Scuseria, G. E.; Ernzerhof, M. "Hybrid functionals based on a screened Coulomb potential", J. Chem. Phys., 118, 8207-8215 (2003).

Hirata, S.; Head-Gordon, M. "Time-dependent density functional theory within the Tamm-Dancoff approximation", Chem. Phys. Lett., 314, 291-299 (1999).

Hirshfeld, F. L. "Bonded-Atom Fragments for Describing Molecular Charge Densities", Theoret. Chim. Acta, 44, 129-138 (1977).

Ho, K. M.; Fu, C. L.; Harmon, B. N. "Vibrational frequencies via total energy calculations - Applications to transition metals", Phys. Rev. B, 29, 1575-1587 (1984).

Hutter, J. "Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework", J. Chem. Phys., 118, 3928-3934 (2003).

Iniguez, J.; Vanderbilt, D.; Bellaiche, L. "First-principles study of (BiScO3)1-x-(PbTiO3)x piezoelectric alloys", Phys. Rev. B, 67, 224-107 (2003).

IUPAC, "Notations and conventions in molecular spectroscopy: Part 2. Symmetry notation.", Pure and Appl. Chem., 69 , 1641-1649 (1997).

Jirak, Z.; Kala, T. "Crystal Structures of Ferroelectric Phases FR(LT)/FR(HT) In PbZr0.75Ti0.25O3 Solid Solutions and Their Dependence on Temperature", Ferroelectrics, 82, 79-84 (1988).

Joyce, S. A.; Yates, J. R.; Pickard, C. J.; Mauri, F. "A first principles theory of nuclear magnetic resonance -coupling in solid-state systems", J. Chem. Phys., 127, 204107 (2007).

Joyce, S. A.; Yates, J. R.; Pickard, C. J.; Brown, S. P. "Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State", J. Am. Chem. Soc., 130, 12663-12670 (2008).

Juan, Y. M.; Kaxiras, E.; Gordon, R. G. "Use of the generalized gradient approximation in pseudopotential calculations of solids", Phys. Rev. B, 51, 9521-9525 (1995).

Karki, B. B.; Stixrude, L.; Clark, S. J.; Warren, M. C.; Ackland, G. J.; Crain, J. "Structure and elasticity of MgO at high pressure", Am. Mineral., 82, 51-60 (1997).

Karki, B. B.; Stixrude, L.; Clark, S. J.; Warren, M. C.; Ackland, G. J.; Crain, J. "Elastic properties of orthorhombic MgSiO3 perovskite at lower mantle pressures", Am. Mineral., 82, 635-638 (1997).

Karki, B. B.; Stixrude, L.; Crain, J. "Ab initio elasticity of three high-pressure polymorphs of silica", Geophys. Res. Lett., 24, 3269-3272 (1997).

Karki, B. B.; Clark, S. J.; Warren, M. C.; Hsueh, H. C.; Ackland, G. J.; Crain, J. "Ab initio elasticity and lattice dynamics of AgGaSe2", J. Phys.: Cond. Matt., 9, 375-380 (1997).

Kerker, G. "Non-singular atomic pseudopotentials for solid state applications", J. Phys. C, 13, L189-L194 (1980).

Kern, G.; Kresse, G.; Hafner, J. "Ab initio calculation of the lattice dynamics and phase diagram of boron nitride", Phys. Rev. B, 59, 8551-8559 (1999).

King-Smith, R. D.; Payne, M. C.; Lin, J. S. "Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations", Phys. Rev. B, 44, 13063-13066 (1991).

Kleinman, L.; Bylander, D. M. "Efficacious Form for Model Pseudopotentials", Phys. Rev. Lett., 48, 1425-1428 (1982).

Koelling, D. D.; Harmon, B. N. "A technique for relativistic spin-polarised calculations", J. Phys. C: Solid State Phys., 10, 3107-3114 (1977).

Kresse, G.; Furthmuller, J. "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set", Phys. Rev. B, 54, 11169-11186 (1996).

Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. "Influence of the exchange screening parameter on the performance of screened hybrid functionals", J. Chem. Phys., 125, 224106 (2006).

Kunc, K.; Needs, R. J.; Nielsen, O.H.; Martin, R.M. Symmetry and Special Points Program K290 (1985).

Laasonen, K.; Pasquarello, A.; Car, R.; Lee, C.; Vanderbilt, D. "Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials", Phys. Rev. B, 47, 10142-10153 (1993).

Lee, C.; Yang, W.; Parr, R.G. "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", Phys. Rev. B, 37, 785-789 (1988).

Lee, M.H. PhD Thesis, Cambridge University (1996).

Leimkuhler, B.; Noorizadeh, E.; Theil, F. "A Gentle Stochastic Thermostat for Molecular Dynamics", J. Stat. Phys., 135, 261-277 (2009).

Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S. "Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals", Critical Reviews in Solid State and Materials Sciences, 39, 1-24 (2014).

van Lenthe, E.; Baerends, E. J.; Snijders, J. G. "Relativistic total energy using regular approximations", J. Chem. Phys. , 101, 9783-9792 (1994).

Lin, J. S.; Qteish, A.; Payne, M. C.; Heine, V. "Optimized and transferable nonlocal separable ab initio pseudopotentials", Phys. Rev. B, 47, 4174-4180 (1993).

Lin, J.; Lee, M. H.; Liu, Z. P.; Chen, C. T.; Pickard, C. J. "Mechanism for linear and nonlinear optical effects in β-BaB2O4 crystals", Phys. Rev. B, 60, 13380-13389 (1999) .

Lindh, R.; Bernhardsson, A.; Karlström, G.; Malmqvist, P.-A. "On the use of a Hessian model function in molecular geometry optimizations", Chemical Physics Letters, 241, 423-428 (1995).

Lloyd-Williams, J. H.; Monserrat, B. "Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells", Phys. Rev. B, 92, 184301 (2015).

Louie, S. G.; Froyen, S.; Cohen, M. L. "Nonlinear ionic pseudopotentials in spin-density-functional calculations", Phys. Rev. B, 26, 1738-1742 (1982).

Makov, G.; Payne, M. C. "Periodic boundary conditions in ab initio calculations", Phys. Rev. B, 51, 4014-4022 (1995).

Marlo, M.; Milman, V. "Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals", Phys. Rev. B, 62, 2899-2907 (2000).

Marzari, N.; Vanderbilt, D.; Payne, M. C. "Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators", Phys. Rev. Lett., 79, 1337-1340 (1997).

Mazhnik, E.; Oganov, A. R. "A model of hardness and fracture toughness of solids", J. Appl. Phys., 126, 125109 (2019).

Mazzi, F.; Galli, E.; Gottardi, G. "The crystal structure of tetragonal leucite", Am. Miner., 61, 108-115 (1976).

Milman, V.; Payne, M. C.; Heine, V.; Needs, R. J.; Lin, J. S. "Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon", Phys. Rev. Lett., 70, 2928-2931 (1993).

Milman, V.; Lee, M. H.; Payne, M. C. "Ground-state properties of CoSi2 determined by a total-energy pseudopotential method", Phys. Rev. B, 49, 16300 (1994).

Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. "Electronic structure, properties and phase stability of inorganic crystals: A pseudopotential plane-wave study", Int. J. Quantum Chem., 77, 895-910 (2000).

Milman, V.; Warren, M. C. "Elasticity of hexagonal BeO", J. Phys.: Condens. Matter, 13, 241-245 (2001).

Milman, V.; Warren, M. C. "Elastic properties of TiB2 and MgB2", J. Phys.: Condens. Matter, 13, 5585-5595 (2001b).

Milman, V. et al. "Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation", Journal of Molecular Structure: THEOCHEM, 954, 22-35 (2010).

Minkiewicz, V. J.; Shirane, G.; Nathans, R. "Phonon Dispersion Relation for Iron", Phys. Rev., 162, 528-531 (1967).

Miwa, K. "Prediction of Raman spectra with ultrasoft pseudopotentials", Phys. Rev. B, 84, 094304 (2011).

Mohr, P. J.; Taylor, B. N.; Newell, B. D. "CODATA recommended values of the fundamental physical constants: 2006", Rev. Mod. Phys., 80, 633-730 (2008).

Monkhorst, H. J.; Pack, J. D. "Special points for Brillouin-zone integrations", Phys. Rev. B, 13, 5188-5192 (1976).

Monkhorst, H. J.; Pack, J. D. "Special points for Brillouin-zone integrations" - a reply", Phys. Rev. B, 16, 1748-1749 (1977).

Montanari, B.; Harrison, N. M. "Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations", Chem. Phys. Lett., 364, 528-534 (2002).

Mulliken, R. S. J. Chem. Phys., 23, 1833-1846 (1955).

Neugebauer, J.; Scheffler, M. "Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)", Phys. Rev. B, 46, 16067-16080 (1992).

Niklasson, A. M. N.; Steneteg, P.; Bock, N. "Extended Lagrangian free energy molecular dynamics", J. Chem. Phys., 135, 164111 (2011).

Niu, H.; Niu, S.; Oganov, A. R. "Simple and accurate model of fracture toughness of solids", J. Appl. Phys., 125, 065105 (2019).

Nosé, S. "A molecular dynamics method for simulations in the canonical ensemble", Mol. Phys., 52, 255-268 (1984).

Nye, J. F. Physical Properties of Crystals, Clarendon: Oxford (1957).

Packwood, D. et al. "A universal preconditioner for simulating condensed phase materials", J. Chem. Phys., 144, 164109 (2016).

Palik, E. D. Handbook of optical constants of solids, Academic Press: Orlando (1985).

Parrinello, M; Rahman, A. J. Phys. (Paris), C6, 511 (1981).

Parlinski, K.; Li, Z. Q.; Kawazoe, Y. "First-Principles Determination of the Soft Mode in Cubic ZrO2", Phys. Rev. Lett., 78, 4063-4066 (1997).

Payne, M.C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. "Iterative Minimization Techniques for Ab Initio Total Energy Calculations: Molecular Dynamics and Conjugate Gradients", Rev. Mod. Phys., 64, 1045-1097 (1992).

Perdew, J. P.; Zunger, A. "Self-interaction correction to density-functional approximations for many-electron systems", Phys. Rev. B, 23, 5048-5079 (1981).

Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. "Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation", Phys. Rev. B, 46, 6671-6687 (1992).

Perdew, J.P.; Burke, K.; Ernzerhof, M. "Generalized Gradient Approximation Made Simple", Phys. Rev. Lett., 77, 3865-3868 (1996).

Perdew, J.P. et al. "Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", Phys. Rev. Lett., 100, 136406 (2008).

Pfrommer, B. G.; Cote, M.; Louie S. G.; Cohen, M. L. "Relaxation of Crystals with the Quasi-Newton Method", J. Comput. Phys., 131, 233-240 (1997).

Pickard, C. J.; Mauri, F. "All-electron magnetic response with pseudopotentials: NMR chemical shifts", Phys. Rev. B, 63, 245101 (2001).

Pickard, C. J.; Mauri, F. "First-Principles Theory of the EPR g Tensor in Solids: Defects in Quartz", Phys. Rev. Lett., 88, 086403 (2002).

Pietrucci, F.; Bernasconi, M.; Di Valentin, C.; Mauri, F.; Pickard, C. J. "EPR g-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations", Phys. Rev. B, 73, 134112 (2006).

Porezag, D.; Pederson M. R. "Infrared intensities and Raman-scattering activities within density-functional theory", Phys. Rev. B, 54, 7830 (1996).

Probert, M. I. J. "Improved algorithm for geometry optimization using damped molecular dynamics", J. Comput. Phys., 191, 130-146 (2003).

Profeta, M.; Benoit, M.; Mauri, F.; Pickard, C. J. "First-Principles Calculation of the 17O NMR Parameters in Ca Oxide and Ca Aluminosilicates: the Partially Covalent Nature of the Ca-O Bond, a Challenge for Density Functional Theory", J. Am. Chem. Soc., 126, 12628-12635 (2004).

Puska, M. J. "Point defects in silicon, first-principles calculations", Comput. Mater. Sci., 17, 365-373 (2000).

Pyykkö, P. "Year-2008 nuclear quadrupole moments", Molecular Physics, 106, 1965-1974 (2008).

Ramer, N. J.; Rappe, A. M. "Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr1-xTix)O3", Phys. Rev. B, 62, 743-746 (2000).

Ranganathan, S. I.; Ostoja-Starzewski, M. "Universal Elastic Anisotropy Index", Phys. Rev. Lett., 101, 055504 (2008).

Rappe, A. M.; Rabe, K. M.; Kaxiras, E.; Joannopoulos, J. D. "Optimized pseudopotentials", Phys. Rev. B, 41, 1227-1230 (1990).

Read, A. J.; Needs, R. J. "Calculation of optical matrix elements with nonlocal pseudopotentials", Phys. Rev. B, 44, 13071-13073 (1991).

Sahl, K. "Refinement of the crystal structure of bicchulite Ca2[Al2SiO6](OH)2", Z. Kristallogr., 152, 13-21 (1980).

Sanchez-Portal, D.; Artacho, E.; Soler, J. M. "Projection of plane-wave calculations into atomic orbitals", Solid State Commun., 95, 685-690 (1995).

Savin, A.; Jepsen, O.; Flad, J.; Andersen, O. K.; Preuss, H.; von Schnering, H. G. "Electron localization in solid-state structures of the elements - the diamond structure", Angewandte Chemie-International Edition , 31, 187-188 (1992).

Scherlis, D. A.; Fattebert, J.-L.; Gygi, F.; Cococcioni, M.; Marzari, N. "A unified electrostatic and cavitation model for first-principles molecular dynamics in solution", J. Chem. Phys., 124, 074103 (2006).

Segall, M. D.; Pickard, C. J.; Shah, R.; Payne, M. C. "Population analysis in plane wave electronic structure calculations", Mol. Phys., 89, 571-577 (1996).

Segall, M. D.; Shah, R.; Pickard, C. J.; Payne, M. C. "Population analysis of plane-wave electronic structure calculations of bulk materials", Phys. Rev. B, 54, 16317-16320 (1996).

Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. "First-principles simulation: ideas, illustrations and the CASTEP code", J. Phys.: Condens. Matter, 14, 2717-2743 (2002).

Seidl, A.; Gorling, A.; Vogl, P.; Majewski, J. A.; Levy, M."Generalized Kohn-Sham schemes and the band-gap problem", Phys. Rev. B, 53, 3764-3774 (1996).

Shih, B-C.; Yates , J.R. "Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U", Phys. Rev. B, 96, 045142 (2017).

Spaldin, N.A. "A beginner's guide to the modern theory of polarization", J. Solid State Chem., 195, 2-10 (2012).

Srivastava, G. P.; Weaire, D. "The theory of the cohesive energies of solids", Adv. Phys., 26, 463-517 (1987).

Steneteg, P.; Abrikosov, I.A.; Weber, V.; Niklasson, A.M.N. "Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics", Phys. Rev. B, 92, 075110 (2010).

Sun, J.; Remsing, R. C.; Zhang, Y. ; Sun, Z.; Ruzsinszky, A.; Peng ,H.; Yang, Z. ; Paul, A. ; Waghmare, U. ;Wu, X. ;Klein, M. L. ; Perdew, J. P. Nat. Chem. 8 , 831 (2016).

Tersoff, J.; Hamman, D. R. "Theory of the scanning tunneling microscope", Phys. Rev. B, 31, 805-813 (1985).

Tian, Y.; Xu, B.; Zhao, Z. "Microscopic theory of hardness and design of novel superhard crystals", Int. J. Refr. Met. Hard Mater., 33, 93-106 (2012).

Troullier, N.; Martins, J. L. "Efficient pseudopotentials for plane-wave calculations", Phys. Rev. B, 43, 1993-2006 (1991).

Tuckerman, M. E.; Liu, Y.; Ciccotti, G.; Martyna, G. J. "Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems", J. Chem. Phys., 115, 1678-1702 (2001).

Vanderbilt, D. "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism", Phys. Rev. B, 41, 7892-7895 (1990).

Walker, D. et al. "Halite-sylvite thermoelasticity", Am. Mineral., 89, 204-210 (2004).

Warren, J. L.; Worlton, T. G. "Improved version of group-theoretical analysis of lattice dynamics", Comp. Phys. Commun., 8, 71-84 (1974).

Warren, M. C.; Ackland, G. J. "Ab Initio Studies of Structural Instabilities in Magnesium Silicate Perovskite", Phys. Chem. Miner., 23, 107-118 (1996).

Warren, M. C.; Ackland, G. J.; Karki, B. B.; Clark, S. J. "Phase Transitions in Silicate Perovskites from First Principles", Mineral. Mag., 62, 585-598 (1998).

Wei, S. Q.; Chou, M. Y. "Phonon dispersions in silicon and germanium from first principles calculations", Phys. Rev. B, 50, 4859-4862 (1994).

White, J. A.; Bird, D. M. "Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations", Phys. Rev. B, 50, 4954-4957 (1994).

Winkler, B.; Dove, M. T.; Leslie, M. "Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals", Am. Mineral., 76, 313-331 (1991).

Winkler, B.; Milman, V. "Polymorphism of CsI", J. Phys.: Condens. Matter, 9, 9811-9817 (1997).

Winkler, B. "An introduction to 'Computational Crystallography'", Z. Kristallogr., 214, 506-527 (1999).

Winkler, B.; Pickard, C. J.; Segall, M. D.; Milman, V. "Density functional study of charge ordering in Cs2Au(I)Au(III)Cl6 under pressure", Phys. Rev. B, 63, 14103 (2001).

Winkler, B.; Hytha, M.; Warren, M. C.; Milman, V.; Gale, J.; Shreuer, J. "Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite", Z. Kristallogr., 216, 67-70 (2001).

Winkler, B.; Pickard, C. J.; Milman, V. "Applicability of a quantum mechanical "virtual crystal approximation" to study Al/Si-disorder", Chem. Phys. Lett., 362, 266-270 (2002).

Wu, Z.; Cohen, R. E. "More accurate generalized gradient approximation for solids", Phys. Rev. B, 73, 235116 (2006).

Yanson, I. K. "Point contact spectroscopy of metals", Phys. Script., T23, 88-94 (1988).

Yates, J. R.; Pickard, C. J.; Mauri, F. "Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials", Phys. Rev. B, 76, 024401 (2007).

Yates, J. R."Prediction of NMR J-coupling in solids with the planewave pseudopotential approach", Magnetic Resonance in Chemistry, 48, S23-S31 (2010).

Yeh, I-C; Berkowitz, M.L. "Ewald summation for systems with slab geometry", J. Chem Phys., 111, 3155-3162 (1999).

Yin, M. T.; Cohen, M. L. "Theory of lattice dynamical properties of solids - Application to Si and Ge", Phys. Rev. B, 26, 3259-3272 (1982).