Iterative Unbiasing of Quasi-Equilibrium Sampling

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We define quantum chaos and integrability in open quantum many-body systems as a dynamical property of single stochastic realizations, referred to as quantum trajectories. This definition relies on the predictions of random matrix theory applied to the sub ...

Solar photocatalysis has the potential to reduce chemical and microbial contaminants in water and make it safer for consumption in an effective and sustainable manner. This has been studied and proven well under laboratoryscale conditions. In our previous ...

Unstable periodic orbits (UPOs) are believed to be the underlying dynamical structures of spatiotemporal chaos and turbulence. Finding these UPOs is, however, notoriously difficult. Matrix-free loop convergence algorithms deform entire space-time fields (l ...

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A key challenge across many disciplines is to extract meaningful information from data which is often obscured by noise. These datasets are typically represented as large matrices. Given the current trend of ever-increasing data volumes, with datasets grow ...

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...

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The understanding of mixed ionic-electronic conductivity in hybrid perovskites has enabled major advances in the development of optoelectronic devices based on this class of materials. While recent investigations revealed the potential of using dimensional ...

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

Predicting the evolution of systems with spatio-temporal dynamics in response to external stimuli is essential for scientific progress. Traditional equations-based approaches leverage first principles through the numerical approximation of differential equ ...

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The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Phase transitions in non-Hermitian systems are at the focus of cutting edge theoretical and experimental research. On the one hand, parity-time- (PT-) and anti-PT-symmetric physics have gained ever-growing interest, due to the existence of non-Hermitian sp ...

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Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

Heterogeneous ice nucleation impacts the hydrological cycle and climate through affecting cloud microphysical state and radiative properties. Despite decades of research, a quantitative description and understanding of heterogeneous ice nucleation remains ...

An a posteriori error estimator based on an equilibrated flux reconstruction is proposed for defeaturing problems in the context of finite element discretizations. Defeaturing consists in the simplification of a geometry by removing features that are consi ...

We investigate the nature of the phase transitions in the quantum Ashkin-Teller chain in the presence of chiral perturbations. We locate the Lifshitz line separating a region of direct chiral transitions from the region where the transition is through an i ...

Iterative Unbiasing of Quasi-Equilibrium Sampling

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Dissipative quantum chaos unveiled by stochastic quantum trajectories

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Data-driven Guessing and Gluing of Unstable Periodic Orbits

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Spectral Estimators for High-Dimensional Matrix Inference

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Stability: a search for structure

Mixed ionic-electronic conduction in Ruddlesden-Popper and Dion-Jacobson layered hybrid perovskites with aromatic organic spacers

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Learning the intrinsic dynamics of spatio-temporal processes through Latent Dynamics Networks

Random matrix methods for high-dimensional machine learning models

Solvation Free Energies from Machine Learning Molecular Dynamics

Emergent non-Hermitian localization phenomena in the synthetic space of zero-dimensional bosonic systems

Optimizing Dynamic Aperture Studies with Active Learning

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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Deposition freezing, pore condensation freezing and adsorption: three processes, one description?

An equilibrated flux a posteriori error estimator for defeaturing problems

Critical properties of the quantum Ashkin-Teller chain with chiral perturbations