Accurate double excitations from ensemble density functional calculations

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

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

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Excitations and benchmark ensemble density functional theory for two electrons.

A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions tha...

متن کامل

Double excitations within time-dependent density functional theory linear response.

Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange-correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the...

متن کامل

Accurate Rydberg excitations from the local density approximation.

Despite the incorrect asymptotic behavior of its potential, the time-dependent local density approximation can yield accurate optical spectra. The oscillator strengths of Rydberg excitations appear in the calculated spectrum as continuum contributions with excellent optical intensity. We explain why, illustrate this for the neon and helium atoms, and also discuss when such calculations of the o...

متن کامل

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

متن کامل

Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2.

The present study serves two purposes. First, we evaluate the ability of present time-dependent density functional response theory (TDDFRT) methods to deal with avoided crossings, i.e., vibronic coupling effects. In the second place, taking the vibronic coupling effects into account enables us, by comparison to the configuration analysis in a recent ab initio study [J. Chem. Phys. 115, 6438 (20...

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

ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2018

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.5043411