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Dissolution of electrocatalysts during long-term and dynamic operation is a challenging problem in energy conversion and storage devices such as fuel cells and electrolyzers. To develop stable electrocatalysts, we adopt the design concept…
A model Hamiltonian is proposed in order to understand the localization-delocalization transition in a quantum dot, where there are two gate voltages: top and side. Considering energetically favorable degrees of freedom only, we achieve a…
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…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We present an algorithm to solve very large one-dimensional disordered and interacting few-particle systems. Our approach exploits the localized nature of the eigenfunctions in real space to achieve a linear scaling with the total system…
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…
Most parallel applications suffer from load imbalance, a crucial performance degradation factor. In particle simulations, this is mainly due to the migration of particles between processing elements, which eventually gather unevenly and…
Ionization, excitation, and de-excitation to the ground state is studied theoretically for the first excited singlet state B $^1\Sigma_u^+$ of H$_2$ exposed to intense laser fields with photon energies in between about 3 eV and 13 eV. A…
The heating of ions via lower hybrid waves has been observed in several astrophysical as well as laboratory plasmas. We have conducted Particle-In-Cell simulations to demonstrate absorption of the incident laser pulse at a chosen localized…
Protein characterization is one of the key components for understanding the human body and advancing drug discovery processes. While the future of quantum hardware holds the potential to accurately characterize these molecules, current…
We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…
A fundamental, Quantum Mechanical description of photoactivation of a generic photosensitizer and the ensuing transfer of energy to endogenous oxygen as part of the Type II pathway to photodamage during photodynamic therapy (PDT) is…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
We study the excitation transfer across a fully connected quantum network whose sites energies can be artificially designed. Starting from a simplified model of a broadly-studied physical system, we systematically optimize its local…
A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as `probes'. The recollision process in molecules is, however,…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…