pseudopotentials造句
例句與造句
- Pseudopotentials replace the atomic nucleus and the core electrons by an effective numeric potential.
- He pioneered several approaches now commonplace in quantum chemistry, notably the use of pseudopotentials.
- Early applications of pseudopotentials to atoms and solids based on attempts to fit atomic spectra achieved only limited success.
- Along with plane waves and conjugate gradient minimisation, pseudopotentials are essential to the CASTEP code for reducing the computational expense of the calculation.
- Phillips and coworkers ( notably Marvin L . Cohen and coworkers ) later extended this work to many other semiconductors, in what they called " semiempirical pseudopotentials ".
- It's difficult to find pseudopotentials in a sentence. 用pseudopotentials造句挺難的
- 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.
- 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.
- 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.
- 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.
- 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.
- 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 ).
- 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 ".
- 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 ).
- 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.
- 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.