Related papers: Spin-Adapted TDDFT

Motivated by recent experimental findings, we have developed a theory of the superconducting state for 2D metals without inversion symmetry modeling the geometry of a surface superconducting layer in a field-effect-transistor or near the…

We extend the computation of the C_T charge of the 2-point function of the Energy-Momentum Tensor to 4-loops. We show that C_T decomposes into two sectors, the conformal sector, which encodes the value of the central charge at fixed points…

The top quark decays before it hadronizes. Before its spin state can be changed in a process of strong interaction, it is directly transferred to the top quark decay products. The top quark spin can be deduced by studying angular…

Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…

Low rank orthogonal tensor approximation (LROTA) is an important problem in tensor computations and their applications. A classical and widely used algorithm is the alternating polar decomposition method (APD). In this article, an improved…

We analytically solve the {\it Non-Markovian} single electron spin dynamics due to hyperfine interaction with surrounding nuclei in a quantum dot. We use the equation-of-motion method assisted with a large field expansion, and find that…

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

We experimentally and theoretically investigate the dephasing rates of the coherent evolution of a resonantly driven pseudo spin emersed in a reservoir of pseudo spins. The pseudo spin is realized by optically exciting 87 Rb atoms to a…

Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of low-lying spin excitations. At the level of ground-state calculations, several…

The efficient preparation of scalable multipartite entanglement is a central goal in the development of next-generation quantum devices. In this work, we show that the so-called ``twist-and-turn" (TaT) dynamics for interacting spin…

Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent kernel. While it might appear that this…

A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…

We present a generalization of the Time Dependent Variational Principle (TDVP) to any finite sized loop-free tensor network. The major advantage of TDVP is that it can be employed as long as a representation of the Hamiltonian in the same…

An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any…

Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…

Collective nuclear excitations, like giant resonances, are sensitive to nuclear deformation, as evidenced by alterations in their excitation energies and transition strength distributions. A common theoretical framework to study these…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…