Related papers: Adiabatic connection from accurate wavefunction ca…
It is shown that the electron density functional correlation functional satisfies an equation that links the N-electron and (N-1)-electron densities of the same adiabatically scaled Hamiltonian of the interacting electron system.
We present a simple geometrical "fluidic" approximation to the non-adiabatic part of the Kohn-Sham potential, $v_{\mathrm{KS}}$, of time-dependent density functional theory. This part of $v_{\mathrm{KS}}$ is often crucial, but most…
An adiabatic approximation to the selfconsistent collective coordinate method is formulated in order to describe large amplitude collective motions in superconducting nuclei on the basis of the time-dependent Hartree-Fock-Bogoliubov…
Conditions for the validity of the quantum adiabatic approximation are analyzed. For the case of linear Hamiltonians, a simple and general sufficient condition is derived, which is valid for arbitrary spectra and any kind of time variation.…
We propose a scheme to realize fast generation of three-dimensional entanglement between two atoms via superadiabatic-based shortcuts in an atom-cavity-fiber system. The scheme is experimentally feasible because of the same form of the…
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different…
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…
Time-dependent (TD) density functional theory (TDDFT) promises a numerically tractable account of many-body electron dynamics provided good simple approximations are developed for the exchange-correlation (XC) potential functional (XCPF).…
Quantum defect theory is applied to (time-dependent) density-functional calculations of Rydberg series for closed shell atoms: He, Be, and Ne. The performance and behavior of such calculations is much better quantified and understood in…
To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
High-fidelity Bragg pulses are an indispensable tool for state-of-the-art atom interferometry experiments. In this paper, we introduce an analytic theory for such pulses. Our theory is based on the pivotal insight that the physics of Bragg…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge transfer. We show that the model shares essential features…
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…
The adiabatic theorem shows that the instantaneous eigenstate is a good approximation of the exact solution for a quantum system in adiabatic evolution. One may therefore expect that the geometric phase calculated by using the eigenstate…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
The Relativistic Distorted-Wave Impulse Approximation is used to describe the $^3$He($e,e^\prime p$)$^2$H process. We describe the $^3$He nucleus within the adiabatic hyperspherical expansion method with realistic nucleon-nucleon…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…