Related papers: Tracking excited states in wave function optimizat…

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…

We explore the interaction quench dynamics of two atoms with different masses and subject to different trapping potentials. Notably, under such anisotropic conditions, the nonequilibrium dynamics can lead to the occupation of molecular…

In quantum chemistry, obtaining a system's mean-field solution and incorporating electron correlation in a post Hartree-Fock (HF) manner comprise one of the standard protocols for ground-state calculations. In principle, this scheme can…

Using the conventional $T$-matrix approach, we discuss gapped phases in 1D, 2D, and 3D spin systems (both with and without a long range magnetic order) with bond disorder and with weakly interacting bosonic elementary excitations. This work…

We report excited-state spectroscopy on a quantum dot side-coupled to a quantum wire with accurate energy estimation. Our method utilizes periodic voltage pulses on the dot, and the energy calibration is performed with reference to the bias…

Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

In a tight binding framework, we analyze the characteristics of electronic states in strongly disordered materials (hopping sites are placed randomly with no local order) with tunneling matrix elements decaying exponentially in the atomic…

Excited states in molecules can be difficult to investigate and generally require methods that are either computationally expensive or are not universally accurate. Recent research has focused on using higher-energy Slater determinants as…

This paper proposes energy-efficient coordinated beamforming strategies for multi-cell multi-user multiple-input single-output system. We consider a practical power consumption model, where part of the consumed power depends on the base…

We present a quantum embedding method that allows for the calculation of local excited states embedded in a Kohn-Sham density functional theory (DFT) environment. Projection-based quantum embedding methodologies provide a rigorous framework…

Local Operations enhancing the entanglement of bipartite quantum states are of great interest in quantum information processing. Subject of this paper are local selective operations acting on single copies of states. Such operations can…

We present an effective numerical procedure, which is based on the computational scheme from [Heid et al., arXiv:1906.06954], for the numerical approximation of excited states of Schr\"odingers equation. In particular, this procedure…

Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…

Quantum information theoretical measures are useful tools for characterizing quantum dynamical phases. However, employing them to study excited states of random spin systems is a challenging problem. Here, we report results for the…

We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…

Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…

Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…

The information theoretic observables entropy (a measure of disorder), excess entropy (a measure of complexity) and multi information are used to analyze ground-state spin configurations for disordered and frustrated model systems in 2D and…

We present the application of the recently developed one-body M{\o}ller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent perturbation theory in which a canonical transformation…