Related papers: Separation of Dynamic and Nondynamic Correlation
Compact objects evolving in an astrophysical environment experience a gravitational drag force known as dynamical friction. We present a multipole-frequency decomposition to evaluate the orbit-averaged energy and angular momentum…
We consider composite quantum-dynamical systems that can be partitioned into weakly interacting subsystems, similar to system-bath type situations. Using a factorized wave function ansatz, we mathematically characterize dynamical scale…
Shannon entropies of one- and two-electron atomic structure factors in the position and momentum representations are used to examine the behavior of the off-diagonal elements of density matrices with respect to the uncertainty principle and…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
We consider the two-point correlation function of the photodissociation cross section in molecules where the fragmentation process is indirect, passing through resonances above the dissociation threshold. In the limit of overlapping…
Empirically correlated density matrices of N-electron systems are investigated. Exact closed-form expressions are derived for the one- and two-electron reduced density matrices from a general pairwise correlated wave function. Approximate…
Due to the spin-orbital coupling in a semiconductor quantum dot, a freely precessing electron spin produces a time-dependent charge density. This creates a sizeable electric field outside the dot, leading to promising applications in…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…
The question of a possible excitation and emergence of fractional type dynamics, as a more realistic framework for understanding emergence of complex systems, directly from a conventional integral order dynamics, in the form a continuous…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
We propose an analytic formula for the non-local Fisher information functional, or electronic kinetic correlation term, appearing in the expression of the kinetic density functional. Such an explicit formula is constructed on the basis of…
This paper describes a simple and general method for deriving the inelastic collision term in the electron Boltzmann equation for scattering from a coupled electron-phonon system, and applies the method to the case of doped polar…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
Within a nonperturbative dynamical two-body approach - based on coupled equations of motion for the one-body density matrix and the two-body correlation function - we study the distribution of occupation numbers in a correlated system close…