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pseudopotentials造句

"pseudopotentials"是什么意思   

例句與造句

  1. Pseudopotentials replace the atomic nucleus and the core electrons by an effective numeric potential.
  2. He pioneered several approaches now commonplace in quantum chemistry, notably the use of pseudopotentials.
  3. Early applications of pseudopotentials to atoms and solids based on attempts to fit atomic spectra achieved only limited success.
  4. Along with plane waves and conjugate gradient minimisation, pseudopotentials are essential to the CASTEP code for reducing the computational expense of the calculation.
  5. Phillips and coworkers ( notably Marvin L . Cohen and coworkers ) later extended this work to many other semiconductors, in what they called " semiempirical pseudopotentials ".
  6. It's difficult to find pseudopotentials in a sentence. 用pseudopotentials造句挺難的
  7. octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn & ndash; Sham orbitals in real time under the influence of time-varying electromagnetic fields.
  8. When this property is combined with separable pseudopotentials of the Kleinman-Bylander type and pre-conditioned conjugate gradient solution techniques, the dynamic simulation of periodic problems containing hundreds of atoms becomes possible.
  9. Mathieu Taillefumier, Delphine Cabaret, Anne-Marie Flank, and Francesco Mauri " X-ray absorption near-edge structure calculations with the pseudopotentials : Application to the K edge in diamond and ?-quartz " Phys.
  10. First-principles pseudopotentials are derived from an atomic reference state, requiring that the pseudo-and all-electron valence eigenstates have the same energies and amplitude ( and thus density ) outside a chosen core cut-off radius r _ c.
  11. Pseudopotentials with larger cut-off radius are said to be " softer ", that is more rapidly convergent, but at the same time less " transferable ", that is less accurate to reproduce realistic features in different environments.
  12. Solid-state pseudopotentials achieved their present popularity largely because of the successful fits by Walter Harrison to the nearly free electron Fermi surface of aluminum ( 1958 ) and by James C . Phillips to the covalent energy gaps of silicon and germanium ( 1958 ).
  13. The high quality of his Ph . D . thesis was attested to, when the main results were published in the " Philosophical Magazine " in 1965 and included in W . A . Harrison's book entitled " Pseudopotentials in the Theory of Metals ".
  14. His method of calculating the optical response of a crystal based on pseudopotentials for electronic band structure and on the analysis of symmetry at the critical point is developed in one of his most significant publications, " Electronic States and Optical Transitions in Solids " ( with G . Pastori Parravicini, Pergamon Press, Oxford 1975 ).
  15. The core plane wave DFT functions of QE are provided by the PWscf component, PWscf previously existed as an independent project . "'PWscf "'( "'Plane-Wave Self-Consistent Field "') is a set of programs for electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials.
  16. He developed the first-principles pseudopotentials for the density functional theory ( 1977 ), co-developed the momentum-space total-energy method ( 1978 ), co-developed what is now the most widely used exchange and correlation energy functional and the self-interaction correction ( 1981 ), and developed a novel theoretical method for simultaneous relaxation of atomic positions and many-body effects underlying the fundamental physics of the creation, multiplication, and annihilation of excitons.

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