Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem
نویسندگان
چکیده
منابع مشابه
Real-time linear response for time-dependent density-functional theory.
We present a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals. The resulting theory can be performed both in the time and in the frequency domain. The derivation considers an impulsive perturbation after which the Kohn-Sham orbitals develop in time autonomously. The equation describing the evolution is not strictly linear in the wave funct...
متن کاملDouble 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 کاملLinear-response time-dependent density-functional theory with pairing fields.
Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)]...
متن کاملAlmost multiplicative linear functionals and approximate spectrum
We define a new type of spectrum, called δ-approximate spectrum, of an element a in a complex unital Banach algebra A and show that the δ-approximate spectrum σ_δ (a) of a is compact. The relation between the δ-approximate spectrum and the usual spectrum is investigated. Also an analogue of the classical Gleason-Kahane-Zelazko theorem is established: For each ε>0, there is δ>0 such that if ϕ is...
متن کاملMarkovian Perturbation, Response and Fluctuation Dissipation Theorem
We consider the Fluctuation Dissipation Theorem (FDT) of statistical physics from a mathematical perspective. We formalize the concept of “linear response function” in the general framework of Markov processes. We show that for processes out of equilibrium it depends not only on the given Markov process X(s) but also on the chosen perturbation of it. We characterize the set of all possible resp...
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 Letters
سال: 2016
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.116.233001