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During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the prediction of spin state energetics is often unsatisfactory. By…
The credibility of an eclipse timing variation (ETV) diagram analysis is investigated for various manifestations of the mass transfer and gravitational radiation processes in binary systems. The monotonicity of the period variations and the…
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…
Electrical impedance tomography (EIT) is a non-invasive imaging method in which an unknown physical body is probed with electric currents applied on the boundary, and the internal conductivity distribution is recovered from the measured…
In this study, the theoretical maximum efficiency $\eta_{max}$ and the Boltzmann-type factor giving the concentration ratio of excited-to-ground state pigment-molecules for photosynthetic systems under irradiation with arbitrary photon flux…
We introduce the entropic measure transform (EMT) problem for a general process and prove the existence of a unique optimal measure characterizing the solution. The density process of the optimal measure is characterized using a…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
Parameter retrieval and model inversion are key problems in remote sensing and Earth observation. Currently, different approximations exist: a direct, yet costly, inversion of radiative transfer models (RTMs); the statistical inversion with…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
This paper deals with turbo-equalization for coded data transmission over intersymbol interference (ISI) channels. We propose a message-passing algorithm that uses the expectation-propagation rule to convert messages passed from the…
This paper presents a probabilistic surrogate model for the accelerated design of electric vehicle battery enclosures with a focus on crash performance. The study integrates high-throughput finite element simulations and Gaussian Process…
Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum…
With a transcorrelated Hamiltonian, we perform a many body perturbation (MBPT) calculation on the uniform electron gas in the high density regime. By using a correlation factor optimised for a single determinant Jastrow ansatz, the second…
We establish uniform pointwise estimates for the densities of a family of $\alpha$-stable processes with respect to the index $\alpha \in [\alpha_0,2]$ for some $\alpha_0>0$. In addition, we estimate the difference between the heat kernels…
Polarization-transfer components for 4He(\vec{e},e'\vec{p})3H are computed within the relativistic multiple-scattering Glauber approximation (RMSGA). The RMSGA framework adopts relativistic single-particle wave functions and…
This paper is devoted to proving convergence rates of variational and iterative regularization methods under variational source conditions VSCs for inverse problems whose linearization satisfies a range invariance condition. In order to…
The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…