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Bayesian analysis has begun to be more widely adopted in X-ray spectroscopy, but it has largely been constrained to relatively simple physical models due to limitations in X-ray modelling software and computation time. As a result, Bayesian…
With the increasing popularity of accelerator technologies (e.g., GPUs and TPUs) and the emergence of domain-specific computing via ASICs and FPGA, the matter of heterogeneity and understanding its ramifications on the performance has…
A new approach to the electroweak properties of two-particle composite systems is developed. The approach is based on the use of the instant form of relativistic Hamiltonian dynamics. The main novel feature of this approach is the new…
We analyze the many-particle correlations that affect the optical properties of two-dimensional semiconductors. These correlations manifest themselves through the specific optical resonances such as excitons, trions, etc. Starting from the…
Application of the adiabatic model of quantum computation requires efficient encoding of the solution to computational problems into the lowest eigenstate of a Hamiltonian that supports universal adiabatic quantum computation. Experimental…
We present an extension of our one-body M{\o}ller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to…
Higher-order exceptional points in the spectrum of non-Hermitian Hamiltonians describing open quantum or wave systems have a variety of potential applications in particular in optics and photonics. However, the experimental realization is…
Quantum simulations of many-body systems offer novel methods for probing the dynamics of the Standard Model and its constituent gauge theories. Extracting low-energy predictions from such simulations rely on formulating…
Utilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further. Recently, this set of methods was…
Numerical Relativity is a mature field with many applications in Astrophysics, Cosmology and even in Fundamental Physics. As such, we are entering a stage in which new sophisticated methods adapted to open problems are being developed. In…
Complex phenomena in engineering and the sciences are often modeled with computationally intensive feed-forward simulations for which a tractable analytic likelihood does not exist. In these cases, it is sometimes necessary to estimate an…
Nonprehensile manipulation involves long horizon underactuated object interactions and physical contact with different objects that can inherently introduce a high degree of uncertainty. In this work, we introduce a novel Real-to-Sim reward…
We examine the physical manifestations of exceptional points and passage times in a two-level system which is subjected to quantum measurements and which admits a non-Hermitian description. Using an effective Hamiltonian acting in the…
A high-precision feature extraction model is crucial for change detection (CD). In the past, many deep learning-based supervised CD methods learned to recognize change feature patterns from a large number of labelled bi-temporal images,…
A system of two fermions with different masses and interacting by the Coulomb potential is presented in a completely covariant framework. The spin-spin interaction, including the anomalous magnetic moments of the two fermions, is added by…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…
X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation as it allows to trace atomic and molecular energy levels in course of various physical and chemical…
In numerical relativity simulations with non-trivial matter configurations, one must solve the Hamiltonian and momentum constraints of the ADM formulation for the metric variables in the initial data. We introduce a new scheme based on the…
A system of interacting atoms is represented as an union of two subsystems, one of which is the system of atoms, and the other is an auxiliary scalar covariant field, which is equivalent to a given static interatomic potential of general…