Related papers: Occupancy Extrapolation: Reaching Many Excited Ele…
We explore the energy content of superpositions of current states. Specifically, we focus on the maximum energy that can be extracted from them through local unitary transformations. The figure of merit we employ is the local ergotropy. We…
Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single \textit{para}-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS$_2$ nanoflake, is investigated theoretically. % The electronic…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
A unified electrodynamic approach to the guided-wave excitation theory is generalized to the waveguiding structures containing a hypothetical space-dispersive medium with drifting charge carriers possessing simultaneously elastic,…
The possibility to use functionals of occupation numbers and natural orbitals for interacting fermions is discussed as an alternative to multi-reference energy density functional method. An illustration based on the two-level Lipkin model…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
Excited-state charge-transfer complexes (exciplexes) have been actively exploited in organic optoelectronic devices to improve performance; however, diffusion of exciplexes has not been actively studied despite its influence on performance…
We use holographic methods to study the entanglement entropy for excited states in a two dimensional conformal field theory. The entangling area is a single interval and the excitations are produced by in and out vertex operators with given…
Excited state decay is examined within the framework of strictly Everett-like (SEL) formulations of quantum mechanics. Even though these formulations were developed for systems of particles as part of a larger system that includes a…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
We calculate the electronic relaxation of a single electron in a quantum dot with two electronic orbital states, and with the electronic coupling to the longitudinal optical modes of the lattice vibrations included in the multiple…
In this paper, I demonstrate a density functional theory plus dynamical mean field theory study on the electronic properties of doped $TiO_2$ rutile as well as another tetragonal phase anatase with oxygen vacancy. The density of states and…
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
This work proposes a method to compute the maximum value obtained by a state function along trajectories of a Delay Differential Equation (DDE). An example of this task is finding the maximum number of infected people in an epidemic model…