Related papers: Molecule-specific Uncertainty Quantification in Qu…
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the…
With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable…
In this study, we have performed a detailed investigation of the electronic properties of a core/shell/well/shell multi-layered spherical quantum dot, such as energy eigenvalues, wave functions, electron probability distribution and binding…
We present strategies to quantify theoretical uncertainties in modern ab-initio calculations of electromagnetic observables in light and medium-mass nuclei. We discuss how uncertainties build up from various sources, such as the…
Uncertainty quantification of complex technical systems is often based on a computer model of the system. As all models such a computer model is always wrong in the sense that it does not describe the reality perfectly. The purpose of this…
Finding accurate solutions to the Schr\"odinger equation is the key unsolved challenge of computational chemistry. Given its importance for the development of new chemical compounds, decades of research have been dedicated to this problem,…
Precise control and study of molecules is challenging due to the variety of internal degrees of freedom and local coordinates that are typically not controlled in an experiment. Employing quantum gas microscopy to position and resolve the…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
The uncertainty quantifications of theoretical results are of great importance to make meaningful comparisons of those results with experimental data and to make predictions in experimentally unknown regions. By quantifying uncertainties,…
Quantum mechanical phenomena, such as electronic coherence and entanglement, play a key role in achieving the unrivalled efficiencies of light-energy conversion in natural photosynthetic light-harvesting complexes, and triggered the growing…
Approximation methods for calculating individual particle/ field motions in spacetime at the quantum level of accuracy (a key feature of the Bohm Picture of Quantum Mechanics (BP)), are studied. Modern textbook presentations of Quantum…
Electronic circular dichroism (ECD) spectroscopy captures the chiroptical response of molecules, enabling absolute configuration assignment that is vital for enantioselective synthesis and drug design. The practical use of ECD spectra in…
Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…
Every practical method to solve the Schr\"odinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. For computational chemistry, it is decisive to quantify the…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
Molecular property prediction is a fundamental task in the drug and material industries. Physically, the properties of a molecule are determined by its own electronic structure, which is a quantum many-body system and can be exactly…
In pre-Born-Oppenheimer (pre-BO) theory a molecule is considered as a quantum system as a whole, including the electrons and the atomic nuclei on the same footing. This approach is fundamentally different from the traditional quantum…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…