相关论文: Spin-Adapted TDDFT

A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…

We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…

The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different…

We recently proposed a scheme to generalize collinear functionals to the noncollinear regime, termed the multicollinear approach. The resulting noncollinear functionals preserve spin symmetry while providing numerically stable higher-order…

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

We study the representation and visualization of finite-dimensional quantum systems. In a generalized Wigner representation, multi-spin operators can be decomposed into a symmetry-adapted tensor basis and they are mapped to multiple…

Recent experimental advances in ultrafast science put different processes occurring on the electronic timescale below a few femtoseconds in focus. In the present theoretical work, we demonstrate how the transformation and propagation of the…

We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants enable rigorous treatment of both S_z and S^2…

This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…

A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an…

Two-component linear-response time-dependent density functional theory (TDDFT) provides a unified framework that encompasses noncollinear excitations in noncollinear reference states, as well as both spin-conserving and spin-flip…

A complete understanding of a material requires both knowledge of the excited states as well as of the ground state. In particular, the low energy excitations are of utmost importance while studying the electronic, magnetic, dynamical, and…

Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…

We present a systematic approach for the semiclassical treatment of many-body dynamics of interacting, open spin systems. Our approach overcomes some of the shortcomings of the recently developed discrete truncated Wigner approximation…

The concept of the Wigner function is used to construct a semi-classical kinetic theory describing the evolution of the axial-current phase-space density of spin-1/2 particles in the relaxation time approximation. The resulting approach can…

A self-consistent spin-fluctuation theory is developed to obtain T_N vs. U for the half-filled Hubbard antiferromagnet in the whole U/t range. Good agreement is obtained in the strong coupling limit with the high-temperature…

Time-dependent spin density functional theory (TD-SDFT) allows the theoretical description of spin and magnetization dynamics in electronic systems from first quantum mechanical principles. TD-SDFT accounts for electronic interaction…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

By using the Nikiforov-Uvarov method, we give the approximate analytical solutions of the Dirac equation with the shifted Deng-Fan potential including the Yukawa-like tensor interaction under the spin and pseudospin symmetry conditions.…