A Test of the Utility of Plane Waves for the Study of Molecules from First Principles
نویسندگان
چکیده
This paper studies the applicability of a plane-wave basis set for density functional calculations of the properties of molecules from first principles. The main features of the plane-wave method are described, including pseudopotentials and supercells. The results for a number of small molecules are reported. The close agreement with experiment and with a standard method of quantum chemistry calculation indicates the promise which this method holds for chemical and biochemical first-principles computations.
منابع مشابه
PLANE WAVE PROPAGATION THROUGH A PLANER SLAB
An approximation technique is considered for computing transmission and reflection coefficients for plane waves propagating through stratified slabs. The propagation of elastic pulse through a planar slab is derived from first principles using straightforward time-dependent method. The paper ends with calculations of enhancement factor for the elastic plane wave and it is shown that it depends ...
متن کاملPlane Wave Propagation Through a Planer Slab
An approximation technique is considered for computing transmission and reflection coefficients for propagation of an elastic pulse through a planar slab of finite width. The propagation of elastic pulse through a planar slab is derived from first principles using straightforward time-dependent method. The paper ends with calculations of enhancement factor for the elastic plane wave and it is s...
متن کاملReflection From Free Surface of a Rotating Generalized Thermo-Piezoelectric Solid Half Space
The analysis of rotational effect on the characteristics of plane waves propagating in a half space of generalized thermo-piezoelectric medium is presented in context of linear theory of thermo-piezoelectricity including Coriolis and centrifugal forces. The governing equations for a rotating generalized thermo-piezoelectric medium are formulated and solved for plane wave solutions to show the p...
متن کاملFundamental Solution and Study of Plane Waves in Bio-Thermoelastic Medium with DPL
The fundamental solution of the system of differential equations in bio-thermoelasticity with dual phase lag (DPL) in case of steady oscillations in terms of elementary function is constructed and basic property is established. The tissue is considered as an isotropic medium and the propagation of plane harmonic waves is studied. The Christoffel equations are obtained and modified with the ther...
متن کاملTHE EFFECT OF PURE SHEAR ON THE REFLECTION OF PLANE WAVES AT THE BOUNDARY OF AN ELASTIC HALF-SPACE
This paper is concerned with the effect of pure shear on the reflection from a plane boundary of infinitesimal plane waves propagating in a half-space of incompressible isotropic elastic material. For a special class of constitutive laws it is shown that an incident plane harmonic wave propagating in the considered plane gives rise to a surface wave in addition to a reflected wave (with angle o...
متن کامل