Insights from exact exchange-correlation kernels
نویسندگان
چکیده
The exact exchange-correlation (xc) kernel ${f}_{\text{xc}}(x,{x}^{\ensuremath{'}},\ensuremath{\omega})$ of linear response time-dependent density functional theory is computed over a wide range frequencies for three canonical one-dimensional finite systems. Methods used to ensure the numerical robustness ${f}_{\text{xc}}$ are set out. frequency dependence found be largely due its analytic structure, i.e., singularities at certain frequencies, which required in order capture particular transitions, including those double excitation character. However, within first few interacting excitations, approximately $\ensuremath{\omega}$ independent, meaning adiabatic approximation ${f}_{\text{xc}}(\ensuremath{\omega}=0)$ remedies failings local and random phase these lowest transitions. key differences between common approximations analyzed, cannot eliminated by exploiting limited gauge freedom ${f}_{\text{xc}}$. optical spectrum benefits from using as accurate possible an ground-state xc potential, while maintaining compatibility two less importance.
منابع مشابه
Beyond RPA Correlation Energies: Evaluation of Model Exchange-Correlation Kernels
The adiabatic-connection fluctuation-dissipation theorem (ACFDT) provides a formal frame work to treat the exchange-correlation energy. Under the random phase approximation (RPA), the effect of the exchange-correlation kernel is neglected, leading to the so-called EXX/RPA method. It has been shown that EXX/RPA yields overall a good description of structural properties of materials with differen...
متن کاملExchange-Correlation Energy Density from Virial Theorem
The virial of the exchange potential in density functional theory yields the exchange energy, but the virial of the correlation potential does not yield the correlation energy. Via the adiabatic connection formula, we define a hypercorrelated potential whose virial is exactly the correlation energy. This exchange-correlation energy density is uniquely determined by the exchange-correlation ener...
متن کاملAntiadiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas
V. U. Nazarov,1,2 I. V. Tokatly,3,4 S. Pittalis,5 and G. Vignale5 1Research Center for Applied Sciences, Academia Sinica, Taipei 115, Taiwan 2Department of Physical Chemistry, Far-Eastern National Technical University, Vladivostok, Russia 3Nano-Bio Spectroscopy group and ETSF Scientific Development Centre, Departamento de Física de Materiales, Centro de Física de Materiales CSIC-UPV/EHU-MPC, Un...
متن کاملExchange and Correlation Kernels at the Resonance Frequency: Implications for Excitation Energies in Density-Functional Theory
Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constrains approximate timedependent functionals. It also allows one to link different practical approaches to excited states, based either on density-functional theory or on many-body perturbation theory, despite the approximatio...
متن کامل1 6 M ar 2 00 1 Exchange - correlation kernels for excited states in solids
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density approximation gives a reasonably good account of the plasmon dispersion, systematic errors are pointed out and traced to the neglect of the wavevector depend...
متن کاملذخیره 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: Physical review
سال: 2021
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.103.125155