Related papers: Molecular structure refinement by direct fitting o…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
Few examples of the exploitation of molecular magnetic properties in molecular electronics are known to date. Here we propose the realization of Self assembled monolayers (SAM) of a particular stable organic radical. This radical is meant…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
We develop an analytical method for the processing of electron spin resonance (ESR) spectra. The goal is to obtain the distributions of trapped carriers over both their degree of localization and their binding energy in semiconductor…
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…
Nuclear magnetic resonance (NMR) spectroscopy is one of the leading techniques for protein studies. The method features a number of properties, allowing to explain macromolecular interactions mechanistically and resolve structures with…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
Improved values of hyperfine coefficients related to the electronic spin-orbit and electron-nucleus spin-spin tensor interactions in the HD$^+$ molecular ion are obtained through numerical calculation of relativistic corrections at the…
Electrochemistry is the underlying mechanism in a variety of energy conversion and storage systems, and it is well known that the composition, structure, and properties of electrochemical materials near active interfaces often deviates…
Spin-based quantum computation (QC) in the solid state is considered to be one of the most promising approaches to scalable quantum computers. However, it faces problems such as initializing the spins, selectively addressing and…
Based on the spectroscopic constants derived from highly accurate potential energy surfaces, the SeD radical is identified as a spectroscopic probe for measuring spatial and temporal variation of fundamental physical constants such as the…
We present three designs for planar superconducting microwave resonators for electron spin resonance (ESR) experiments. We implement finite element simulations to calculate the resonance frequency and quality factors as well as the…
We present a theoretical method for the design and optimization of quantum corrals with specific electronic properties. Taking advantage that spins are subject to a RKKY interaction that is directly controlled by the scattering of the…
This chapter describes the relationship between low frequency noise and coherence decay of localized spins in semiconductors. Section 2 establishes a direct relationship between an arbitrary noise spectral function and spin coherence as…
We propose a new universal mechanism that makes it possible to drive an individual atomic spin using a spin polarized scanning tunnel microscope (STM) with an oscillating electric signal. We show that the combination of the distance…
It is predicted that nuclear spin conversion in molecules can be efficiently controlled by strong laser radiation resonant to rovibrational molecular transition. The phenomenon can be used for substantial enrichment of spin isomers, or for…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
The electron spin in a semiconductor quantum dot can be coherently controlled by an external electric field, an effect called electric-dipole spin resonance (EDSR). Several mechanisms can give rise to the EDSR effect, among which there is a…