Related papers: Adiabatic connection from accurate wavefunction ca…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
Recently, it has been shown (Gavrilov et al., Nonlinear Dyn, 112, 2024) that in a linear solid discrete-continuous system with several slowly time-varying parameters, the amplitude of a strongly localized mode (a trapped wave) can be…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
We present a general formalism to study adiabatic pumping through interacting quantum dots. We derive a formula that relates the pumped charge to the local, instantaneous Green function of the dot. This formula is then applied to the…
We investigate the exact wavefunction as a single product of electronic and nuclear wavefunction for a model conical intersection system. Exact factorized spiky potentials and nodeless nuclear wavefunctions are found. The exact factorized…
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…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of the modified Hartree-Fock equation which contains the kinetic…
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…
We develop an adiabatic Floquet picture in the length gauge to describe the dynamics of a hydrogen atom in an intense laser field. In this picture, we discuss the roles played by frequency and intensity in terms of adiabatic potentials and…
The paper studies the structure of high-order adiabatic approximation of a wave function for slowly changing Hamiltonians. A constructive technique for explicit separation of fast and slow components of the wave function is developed. The…
We present a system composed of two flux qubits and a transmission-line resonator. Instead of using the rotating wave approximation (RWA), we analyse the system by the adiabatical approximation methods under two opposite extreme conditions.…
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states. For complex systems,…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
Adiabatic quantum computation provides an alternative approach to quantum computation using a time-dependent Hamiltonian. The time evolution of entanglement during the adiabatic quantum search algorithm is studied, and its relevance as a…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
For slow--fast quantum systems, we compute first corrections to the quantum action and to the effective slow Hamiltonian.
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…