Related papers: Adiabatic connection from accurate wavefunction ca…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
The adiabatic connection formalism, usually based on the first-order perturbation theory, has been generalized to an arbitrary order. The generalization stems from the observation that the formalism can be derived from a properly arranged…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
We present details and expand on the framework leading to the recently introduced degenerate adiabatic perturbation theory [Phys. Rev. Lett. 104, 170406 (2010)], and on the formulation of the degenerate adiabatic theorem, along with its…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
The adiabatic elastic modulus is often useful in the high frequency response of materials. Unfortunately, it can be much more difficult to directly measure the adiabatic elastic modulus of material than the isothermal elastic modulus. We…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…
We derive an accurate molecular orbital based expression for the coherent time evolution of a two-electron wave function in a quantum dot molecule where the electrons interact with each other, with external time dependent electromagnetic…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We prove an adiabatic theorem for general densities of observables that are sums of local terms in finite systems of interacting fermions, without periodicity assumptions on the Hamiltonian and with error estimates that are uniform in the…
We provide an algebraic procedure to find the eigenstates of two-charged particles in an oscillator potential, known as {\it{Hooke's}} atom. For the planar Hooke's atom, the exact eigenstates and single particle densities for arbitrary…
Within the effective mass approximation an adiabatic description of spheroidal and dumbbell quantum dot models in the regime of strong dimensional quantization is presented using the expansion of the wave function in appropriate sets of…
Superadiabatic dynamical density functional theory (superadiabatic-DDFT), a first-principles approach based on the inhomogeneous two-body correlation functions, is employed to investigate the response of interacting Brownian particles to…
The discrete formulation of adiabatic quantum computing is compared with other search methods, classical and quantum, for random satisfiability (SAT) problems. With the number of steps growing only as the cube of the number of variables,…
This paper shows that WKB wave function can be expressed in the form of an adiabatic expansion. To build a bridge between two widely invoked approximation schemes seems pedagogically instructive. Further "cubic-WKB" method that has been…