Correlation in time-dependent density-functional theory

نویسندگان

  • Paul Hessler
  • Neepa T. Maitra
  • Kieron Burke
چکیده

The exact time-dependent correlation energy in time-dependent density-functional theory is shown to sometimes become positive, which is impossible with most present TDDFT approximations. Both the correlation potential and energy can be strongly nonlocal in time. A new inequality is derived for the time-dependent exchange-correlation energy. The correlation energy appears to scale to a constant function of scaled time in the high-density limit. In the linear response regime, the correlation energy is shown to become purely adiabatic, but the correlation potential is generally nonadiabatic. The usefulness of the virial theorem as a test of numerical accuracy is demonstrated. All results are found or inspired by exact numerical solution of a simple model system ~Hooke’s atom!, and inversion of the corresponding Kohn–Sham equations. © 2002 American Institute of Physics. @DOI: 10.1063/1.1479349#

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

Absorption of DCM Dye in Ethanol: Experimental and Time Dependent Density Functional Study

Experimental and theoretical absorption spectra of [2-[2-[4-(dimethylamino) phenyl]ethenyl]-6-methyl-4H- pyran-4-ylidene]-propanedinitrile (DCM) have been studied. UV-Visible (UV-Vis.) absorption spectrum of DCM has been reported after its synthesis. Two relatively intense peaks appeared at 473 and 362 nm respectively. A theoretical investigation on the electronic structure of DCM is presented ...

متن کامل

Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study

Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were carried out for the oligomers of 3, 4- Ethylenedioxythiophene –Aniline (EDOT-Ani), 3, 4-Ethylenedithiafurane- Aniline (EDTF-Ani) and Thieno [3,4-b] benzene-Aniline (PITN-Ani). Structural parameters, electrical conductivity, spectral properties and electronic properties like ionization potential (IPs), (EAs), HOMO-...

متن کامل

Structural Characteristics and Reactivity Relationship of some Thiophene Derivatives

ABSTRACT The application of many hetero-aromatic compounds in pharmaceutical and dye industries make the theoretical study of their dipole moment (µ) oscillator strength (f) and other photo-physical properties worthwhile. These properties determine the solubility of many compounds; predict the relationship between their structures, properties and performance. The f, µ, α, transition dipole mome...

متن کامل

Photosensitizing properties for porphyrazine and some derivatives

We have investigated photosensitizing properties for porphrazine and eleven of its related derivatives based on time-dependent density functional theory (TD-DFT) calculations. The modles have been divided into two categories based on the existence of CN functional group in one category but not in the other one. The other functional groups include H, CH3, F, CF3, C6H5, and C6F5 counterparts. The...

متن کامل

Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers

With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...

متن کامل

Absorption Spectra and Electron Injection Study of the Donor Bridge Acceptor Sensitizers by Long Range Corrected Functional

Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...

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 2002