Related papers: Analytic first order nonadiabatic coupling matrix …
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…
The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external…
Electronic stopping power models describing fuel heating processes in inertial fusion energy concepts typically assume linear-response behavior through quadratic scaling with the projectile charge. We report the results of real-time…
We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear…
It is shown that the density-potential mapping and the ${\cal V}$-representability problems in the time-dependent current density functional theory (TDCDFT) are reduced to the solution of a certain many-body nonlinear Schr\"odinger equation…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
Time-dependent density functional theory (TDDFT) has been applied to the calculation of absorption spectra for two-dimensional atomic layer materials. We reveal that the character of the first bright exciton state of bi-layer hexagonal…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
A decade ago Rhie \et (Phys. Rev. Lett. {\bf 90}, 247201 (2003)) reported that when ferromagnetic nickel is subject to an intense ultrashort laser pulse, its exchange splitting is reduced quickly. But to simulate such reduction remains a…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…
Fission resulting from collision of atomic nuclei is systematically investigated based on time-dependent density functional calculations. Time-dependent density functional theory (TDDFT) is a framework, which enables us to treat quantum…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
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…