Pseudopotentials from electron density
نویسندگان
چکیده
منابع مشابه
Pseudopotentials for correlated-electron calculations
We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed ...
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A practical computational scheme based on time-dependent density functional theory TDDFT and ultrasoft pseudopotentials USPP is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under plane-wave basis. The scheme is validated by calculating the optical absorption spectra for a sodium dimer and a benzene molecule. As an application o...
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– A method for producing pseudopotentials from first principles for use with orbitalfree density functionals is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort. There has been a revitalization of interest in the use of orbital-free density functionals fo...
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We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail norm errors, and clear correlations emerge. These trends motivate our identification of two criteria for accurate transition metal pseudopotentials. We find...
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Core-valence correlation plays an important role tn determtnmg properttes of atoms and molecules wtth large, casdy polanzable cores: it reduces e.g. electrtc dipole polartzabthties of alkah atoms by up to 30% [ I]; bond lengths of alkah dtmcr tons Xi decrease by up to 0.5 au [Z]. It IS rather dtfficult, on the other hand, to describe core-valence correlation cffccts accurately wtthm the framewo...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 1996
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.53.3656