Related papers: Ab initio instanton rate theory made efficient usi…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Nontrivial topological structures of non-Abelian gauge fields were discovered in the 1970's. Instanton solutions, describing vacuum tunneling through topological barriers, have fermionic zero modes which are at the origin of $^\prime$t…
Wafer-level performance prediction has been attracting attention to reduce measurement costs without compromising test quality in production tests. Although several efficient methods have been proposed, the site-to-site variation, which is…
We describe the modern formalism, ideas and applications of the instanton calculus for gauge theories with, and without, supersymmetry. Particular emphasis is put on developing a formalism that can deal with any number of instantons. This…
This paper proposes a new methodology to perform Bayesian inference for a class of multidimensional Cox processes in which the intensity function is piecewise constant. Poisson processes with piecewise constant intensity functions are…
Examples with bound information on the regression function and density abound in many real applications. We propose a novel approach for estimating such functions by incorporating the prior knowledge on the bounds. Specially, a Gaussian…
Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical processes. However, accurately and efficiently identifying…
Recent work [Wild et al., Nature 615, 425 (2023)] has provided an experimental break-through in the realization of a quantum-tunneling reaction involving a proton transfer. The reaction $D^-+H_2 \to H^-+HD$ has an extremely slow reaction…
We study the rate of activated motion over multiple barriers, in particular the correlated double-jump of an adatom diffusing on a missing-row reconstructed Platinum (110) surface. We develop a Transition Path Theory, showing that the…
We develop and analyze a method for stochastic simulation optimization based on Gaussian process models within a trust-region framework. We focus on settings where the variance of the objective function is large, making accurate estimation…
We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput settings. This is achieved by devising a computationally efficient framework that employs a Gaussian Process Regression…
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
We implemented a gradient-based algorithm for transition state search which uses Gaussian process regression. Besides a description of the algorithm, we provide a method to find the starting point for the optimization if only the reactant…
Capturing the correlation emerging between constituents of many-body systems accurately is one of the key challenges for the appropriate description of various systems whose properties are underpinned by quantum mechanical fundamentals.…
We consider tunneling processes in QFT induced by collisions of elementary particles. We propose a semiclassical method for estimating the probability of these processes in the limit of very high collision energy. As an illustration, we…
The role of instantons is investigated in the Lagrangian model for the velocity gradient evolution known as the Recent Fluid Deformation approximation. After recasting the model into the path-integral formalism, the probability distribution…
Recent developments in the understanding of real-time path integrals led to the development of the ``steadyon picture'' for the semi-classical calculation of quantum tunneling rates. We discuss tunneling out of a generic localized initial…
The computation of free energies is a common issue in statistical physics. A natural technique to compute such high dimensional integrals is to resort to Monte Carlo simulations. However these techniques generally suffer from a high…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…