Related papers: Probing molecular excited states by atomic force m…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
We have investigated the spontaneous decay rate of an excited molecule placed near a circular aperture in a metal film of finite thickness and finite conductivity. We have considered the metal film both suspended freely in vacuum and lying…
Radiationless deactivation channels of 2-thiocytosine in aqueous environment are revisited by means of quantum-chemical simulations of excited-state absorption spectra, and investigations of potential energy surfaces of the chromophore…
We demonstrate a method for controlling the outcome of an ultracold chemical few-body reaction by redirecting a tunable fraction of reaction flux from one selected product channel to another one. In the reaction, three ultracold atoms…
Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer…
Two recent experiments studying the potential effect of entanglement on the emission properties of excited atoms produced in molecular photodissociation have been interpreted in conflicting ways. We present a theoretical analysis of the…
Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate…
Strong confinement of charges in few electron systems such as in atoms, molecules and quantum dots leads to a spectrum of discrete energy levels that are often shared by several degenerate quantum states. Since the electronic structure is…
We use time-resolved momentum microscopy at a free-electron laser (FEL) and extend orbital tomography into the time domain to image the electronic wave functions of excited molecular orbitals. This technique provides unprecedented insight…
The scattering processes of exotic atoms in excited states from hydrogen such as elastic scattering, Stark transitions and Coulomb de-excitation are studied within a close coupling approach. The vacuum polarization and the strong…
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…
In this paper we present a model for the electronic excited states of $\pi$ conjugated -acene molecules such as tetracene, pentacene, and hexacene. We use a simple Hubbard model with a limited basis to describe the low lying excitations…
We analyze the multipole excitation of atoms with twisted light, i.e., by a vortex light field that carries orbital angular momentum. A single trapped $^{40}$Ca$^+$ ion serves as a localized and positioned probe of the exciting field. We…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
Excited states of a single donor in bulk silicon have previously been studied extensively based on effective mass theory. However, a proper theoretical description of the excited states of a donor cluster is still scarce. Here we study the…
Molecular states in a SINGLE PAIR of strongly coupled self-assembled InAs quantum dots are investigated using a sub-micron sized single electron transistor containing just a few pairs of coupled InAs dots embedded in a GaAs matrix. We…
Electric fields have been highlighted as a smart reagent in nature's enzymatic machinery, as they can directly trigger or accelerate redox and/or non-redox chemical processes with stereo- and regio-specificity. In natural catalysis,…
We study the entire energy spectrum of an electron droplet in the lowest Landau level. By exact diagonalization calculations, we find highly excited states in the middle of the spectrum that display unexpected density distribution and pair…
We propose a two-step protocol for inverting ultrafast spectroscopy experiments on a molecular aggregate to extract the time-evolution of the excited state density matrix. The first step is a deconvolution of the experimental signal to…
In this work we study the charge-exchange reaction to Isobaric Analog State using two types of transition densities. We show that for projectiles that do not probe the interior of the nucleus but mostly the surface of this nucleus, distinct…