Related papers: The Alchemical Integral Transform revisited
We propose a non-Hermitian deformation of the Mathieu equation that preserves $\mathcal{PT}$ symmetry and study its spectrum and the transition from $\mathcal{PT}$-unbroken to $\mathcal{PT}$-broken phases. We show that our model not only…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
When the Euler equations for shallow water are taken to the next order, beyond KdV, momentum and energy are no longer exact invariants. (The only one is mass.) However, adiabatic invariants (AI) can be found. When the KdV expansion…
This talk contains a short review of some of the progresses made in the last three years in the calculations of electromagnetic cross sections of light nuclei up to A=7. Since many of them have been possible thanks to the use of the Lorentz…
We develop an algebraic quantisation approach, based on quantisation ideals, and apply it to integrable non-Abelian differential--difference equations. We show that the Toda hierarchy admits a bi-quantum structure whose classical…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
Modeling the chemical, electric, and thermal transport as well as phase transitions and the accompanying mesoscale microstructure evolution within a material in an electronic device setting involves the solution of partial differential…
Despite the fact that a complete theoretical description of critical phenomena in connection with phase transitions has been well-established through the renormalization group theory, the microscopic nature of the phase transitions remains…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
A translation invariant system of interacting quantum anharmonic oscillators indexed by the elements of a simple cubic lattice $\mathbb{Z}^d$ is considered. The anharmonic potential is of general type, which in particular means that it…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…
Diffusion in heterogeneous energy and diffusivity landscapes is widespread in biological systems. However, solving the Langevin equation in such environments introduces ambiguity due to the interpretation parameter $\alpha$, which depends…
"Alchemical" interpolation paths, i.e.~coupling systems along fictitious paths that without realistic correspondence, are frequently used within materials and molecular modeling and simulation protocols for the estimation of relative…
High harmonic spectroscopy has the potential to combine attosecond temporal with sub-Angstrom spatial resolution of the early nuclear and multielectron dynamics in molecules. It involves strong field ionization of the molecule by the IR…
Some general remarks about integral transform approaches to response functions are made. Their advantage for calculating cross sections at energies in the continuum is stressed. In particular we discuss the class of kernels that allow…
Two decades after its introduction, laser-assisted Atom Probe Tomography (La-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of…
Imaginary-time path integral (PI) is a rigorous tool to treat nuclear quantum effects in static properties. However, with its high computational demand, it is crucial to devise precise estimators. We introduce generalized PI estimators for…
The paper determines the anomalous magnetic moment and Lamb energy level shift in the second order of the perturbation theory using the algorithm of self-energy expression regularization in quantum electrodynamics that meets the…
Effective low-energy theories represent powerful theoretical tools to reduce the complexity in modeling interacting quantum many-particle systems. However, common theoretical methods rely on perturbation theory, which limits their…
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…