Related papers: Spin-Adapted TDDFT
We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control…
Long-range charge transfer excited states are notoriously badly underestimated in time-dependent density functional theory (TDDFT). We resolve how {\it exact} TDDFT captures charge transfer between open-shell species: in particular the role…
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the Kohn-Sham (KS) wave functions are propagated…
We approximately investigated pseudospin symmetric solutions of the Dirac equation for attractive radial potential including a Coulomb-like tensor interaction under pseudospin symmetry limit for any spin-orbit quantum number . By using the…
We demonstrate the real-time detection of dynamical phase transitions (DPTs) in lattice-confined spinor gases subject to a priori unknown time-variant interactions, via the temporal behaviors of both the system energy and spinor phases…
We apply the semi-classical limit of the generalized $SO(3)$ map for representation of variable-spin systems in a four-dimensional symplectic manifold and approximate their evolution terms of effective classical dynamics on $T^{\ast…
Randomized numerical linear algebra is proved to bridge theoretical advancements to offer scalable solutions for approximating tensor decomposition. This paper introduces fast randomized algorithms for solving the fixed Tucker-rank problem…
A series of symmetry-protected topological(SPT) and trivial spin-gap phases in the spin-1/2 ferromagnetic--antiferromagnetic alternating Heisenberg chain with alternating next-nearest-neighbour interaction are investigated using two kinds…
Tensor networks are often used to accurately represent ground states of quantum spin chains. Two popular choices of such tensor network representations can be seen to implement linear maps that correspond, respectively, to euclidean time…
The spin-dynamics of two alkali atoms in an optical tweezer is driven by spin-changing collisions that couple the spin-state of the atoms to their relative motion. This paper experimentally studies the resulting spin-states when the…
We cure the lack of spin torque in semilocal exchange-correlation (XC) functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and present the implementation of the first kind of this novel…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures.…
Tensor robust principal component analysis (TRPCA) is a fundamental model in machine learning and computer vision. Recently, tensor train (TT) decomposition has been verified effective to capture the global low-rank correlation for tensor…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We use finite connectivity equilibrium replica theory to solve models of finitely connected unit-length vectorial spins, with random pair-interactions which are of the orthogonal matrix type. Since the spins are continuous and the…
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
Electronic states with fractional spins arise in systems with large static correlation (strongly correlated systems). Such fractional-spin states are shown to be ensembles of degenerate ground states with normal spins. It is proven here…
Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…