Related papers: Significance of nuclear quantum effects in hydroge…
In heavy atoms and ions, nuclear structure effects are significantly enhanced due to the overlap of the electron wave functions with the nucleus. This overlap rapidly increases with the nuclear charge $Z$. We study the energy level shifts…
Nonequilibrium quantum transport is of central importance in nanotechnology. Its description requires the understanding of strong electronic correlations, which couple atomic-scale phenomena to the nanoscale. So far, research in correlated…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
This document provides detailed descriptions of data acquisition and data analysis in support of the accompanying Article, cond-mat/0610721: Observation of the two-channel Kondo effect. Some of the most intriguing problems in solid state…
It is well-known that the formation of discrete electron levels strongly influences the pairing in metallic nanograins. Here we focus on another effect of quantum confinement in superconducting grains that was not studied previously, i.e.,…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
The electronic structure of two vertically coupled quantum dots containing two electrons is investigated in the presence of interdot tunneling. Our approach also includes the interdot exchange and we find that the tunneling is affected by…
Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…
Polarization effects are included exactly in a model for a quantum dot in close proximity to a planar interface. Efficient incorporation of this potential into the Schr\"{o}dinger equation is utilized to map out the influence of the image…
Forcing systems though fast non-equilibrium phase transitions offers the opportunity to study new states of quantum matter that self-assemble in their wake. Here we study the quantum interference effects of correlated electrons confined in…
Nucleon properties are modified in the nuclear medium. To understand these modifications and their origin is a central issue in nuclear physics. For example, a wide variety of QCD-based models, including quark-meson coupling and…
'Oriented external electric fields (OEEFs)' have been shown to have great potential in being able to provide unprecedented control of chemical reactions, catalysis and selectivity with applications ranging from H2 storage to molecular…
We show that two-particle interferences can be used to probe the nuclear motion in a doubly-excited hydrogen molecule. The dissociation of molecular hydrogen by electron impact involves several decay channels, associated to different…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
The concept of quantum phase transitions (QPT) plays a central role in the description of condensed matter systems. In this contribution, we perform high-quality wavefunction-based simulations to demonstrate the existence of a quantum phase…
Some of the most intriguing problems in solid state physics arise when the motion of one electron dramatically affects the motion of surrounding electrons. Traditionally, such highly-correlated electron systems have been studied mainly in…
We investigate the quantum-mechanical localization of protonated and deterated isotopes in the symmetric low-barrier hydrogen-bonds of potassium dihydrogen phosphate (KDP) crystals in the paraelectric phase. The spatial density…
Quantum transport is strongly influenced by interference with phase relations that depend sensitively on the scattering medium. Since even small changes in the geometry of the medium can turn constructive interference to destructive, a…
Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of different approximations to the equilibrium nuclear…