Related papers: Spin-Adapted TDDFT
Tensors provide a structured representation for multidimensional data, yet discretization can obscure important information when such data originates from continuous processes. We address this limitation by introducing a functional Tucker…
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…
We present an upgraded formula for Wigner function and spin polarization of fermions emitted by a relativistic fluid at local thermodynamic equilibrium at the decoupling which improves the one obtained in refs. [1, 2] and used in numerical…
Eigenvalue problems and linear systems of equations involving large symmetric matrices are commonly solved in quantum chemistry using Krylov space methods, such as the Davidson algorithm. The preconditioner is a key component of Krylov…
In a schematic model with equidistant fourfold degenerate single-nucleon levels, a conventional isovector pairing force and a symmetry force, the RPA correlation energy rises almost linearly with the isospin T, thus producing a Wigner term…
Motivated by recent neutron and x-ray observations in V$_2$O$_3$, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and…
A theory of spin-dependent electron transmission through resonant tunneling diode (RTD) grown of non-centrosymmetrical semiconductor compounds has been presented. It has been shown that RTD can be employed for injection and detection of…
The dynamical spin fluctuations in a two-dimensional square lattice in its paramagnetic phase are examined within the framework of Random Phase Approximation(RPA). Itinerant carriers with spin interact with each other via an…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
We present a method for studying the excitations of low-dimensional quantum spin systems based on the Jordan-Wigner transformation. Using an extended RPA-scheme we calculate the correlation function of neighboring spin flips which well…
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition…
We obtain the approximate relativistic bound state of a spin-1/2 particle in the field of the Yukawa potential and a Coulomb-like tensor interaction with arbitrary spin-orbit coupling number k under the spin and pseudospin (p-spin)…
The spin current density functional theory (SCDFT) is the generalization of the standard DFT to treat a fermionic system embedded in the effective external field produced by the spin-orbit coupling interaction. Even in the absence of a spin…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
The proton analyzing power Ay0 and the deuteron tensor analyzing power T20 are evaluated for the pd <-> pi+ t process, in the energy region around and above the Delta resonance. These calculations extend a previous analysis of the…
Approximate analytical solutions of the Dirac equation are obtained for the Yukawa potential plus a tensor interaction with any $\kappa$-value for the cases having the Dirac equation pseudospin and spin symmetry. The potential describing…
Calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant, TDDFT with resolution of the identity and a minimal…
A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
A generalized vector particle theory with the use of an extended set of Lorentz group irredicible representations, including scalar, two 4-vectors, and antisymmetric 2-rang tensor, is investigated. Initial equations depend upon four complex…