Related papers: Analysis of double hybrid density-functionals alon…

A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…

We discuss the application of the adiabatic perturbation theory to analyze the dynamics in various systems in the limit of slow parametric changes of the Hamiltonian. We first consider a two-level system and give an elementary derivation of…

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…

Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemistry. Despite the enormous potential of these methods, the…

In this paper, we present an invariant perturbation theory of the adiabatic process based on the concepts of U(1)-invariant adiabatic orbit and U(1)-invariant adiabatic expansion. As its application, we propose and discuss new adiabatic…

The question of conductivity is revisited. Using the total momentum shift operator to construct the perturbed many-body Hamiltonian and ground state wave function the second derivative of the ground state energy with respect to the…

Near the critical point, isothermal interfacial zones are investigated starting from a non-local density of energy. From the equations of motion of thermocapillary fluids, we point out a new kind of adiabatic waves propagating along the…

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…

Here we give detailed derivations and provide additional examples to the main paper: arXiv:0706.0212. In particular, we discuss the scaling behavior of observables like correlation functions and density of excitations. We also analyze…

Duality is considered for the perturbation theory by deriving, given a series solution in a small parameter, its dual series with the development parameter being the inverse of the other. A dual symmetry in perturbation theory is…

Inspired by the work of Kamenev and Kohn, we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of Time Dependent Current-Density Functional Theory. We derive a formally exact…

For multi-level time-dependent quantum systems one can construct superadiabatic representations in which the coupling between separated levels is exponentially small in the adiabatic limit. Based on results from [BeTe1] for special…

The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition…

Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state…

We consider the electrons of a molecule in the adiabatic time-dependent density functional theory approximation. We establish the well-posedness of the time evolution and its linear response close to a non-degenerate ground state, and prove…

A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…

We introduce high-order dynamical decoupling strategies for open system adiabatic quantum computation. Our numerical results demonstrate that a judicious choice of high-order dynamical decoupling method, in conjunction with an encoding…

We show that the leading term in the strong-interaction limit of the adiabatic connection that has as weak-interaction expansion the Moeller-Plesset perturbation theory can be fully determined from a functional of the Hartree-Fock density.…

The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…

Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and…