Existence of a Density Functional for an Intrinsic State

نویسنده

  • B. G. Giraud
چکیده

A generalization of the Hohenberg-Kohn theorem proves the existence of a density functional for an intrinsic state, symmetry violating, out of which a physical state with good quantum numbers can be projected.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

محاسبه ابتدا به ساکن انحنای بری و رسانایی ذاتی غیر عادی هال در مواد فرومغناطیس با استفاده از توابع وانیر بیشینه جایگزیده

 Electronic properties for bcc Fe and hcp Co in bulk state and also Fe-Co alloy were calculated by quantum calculation based on density functional theory and pseudopotential method. Combination of Wannier function and Berry phase theory was used for calculation of anomalous Hall conductivity in above structures. It was seen that split of band by the spin orbit interaction, lying on the Fermi le...

متن کامل

Surface Tension Prediction of n-Alkanes by a Modified Peng-Robinson Equation of State Using the Density Functional Theory

Through this study, the ability of a modified Peng-Robinson (MPR) equation of state in predicting the surface tension of n-alkanes based on the density functional theory approach was investigated and compared with other studies. The interfacial layer thickness and the density profile were calculated simultaneously at different temperatures from triple point to near critical point using the modi...

متن کامل

Rationalizing the Strength of Hydrogen-Bonded of Molybdate-Phosphonic acid Complex (1:2): Density Functional Theory Studies

The relative stability of hydrogen-bonded of Molybdate-Phosphonic Acid (MPA) complex (1:2) ingas phase has been carried out using Density Functional Theory (DFT) methods. The methods are usedfor calculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predictedhydrogen-bond geom...

متن کامل

The Effect of Substitution of a Zn Atom in Cdn-1TenClusters (n=1-10)

In this research, structural and electronic properties of ZnCdn-1Ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. The structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, Kohn-Sham spect...

متن کامل

Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach

The density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (DFT). The Hyper-Netted Chain (HNC) approximation is used to write excess grand potential of the system with respect to the bulk value. The number density is expanded up to zero and first order in polarization to find the results. For the zero order in...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2009