Related papers: Validation of fluorescence transition probability …
Transition probabilities governing the interaction of energy packets and matter are derived that allow Monte Carlo NLTE transfer codes to be constructed without simplifying the treatment of line formation. These probabilities are such that…
X-ray fluorescence computed tomography based on sheet-beam can save a huge amount of time to obtain a whole set of projections using synchrotron. However, it is clearly unpractical for most biomedical research laboratories. In this paper,…
This work presents a method for the ab initio calculation of isotope shift in atoms and ions with one valence electron above closed shells. As a zero approximation we use relativistic Hartree-Fock and then calculate correlation corrections.…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…
When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in case of HF instabilities, the HF symmetry dilemma in choosing between the symmetry-adapted solution of higher HF energy and symmetry-broken…
Theoretical transition energies and probabilities for He-, Li- and Be-like Praseodymium ions are calculated in the framework of the multi-configuration Dirac-Fock method (MCDF), including QED corrections. These calculated values are…
We present a scalable Bayesian framework for the analysis of confocal fluorescence spectroscopy data, addressing key limitations in traditional fluorescence correlation spectroscopy methods. Our framework captures molecular motion,…
Monte Carlo simulations have been used to study phase transitions on coupled anisotropic ferro/antiferromagnetic (FM/AFM) films of classical Heisenberg spins. We consider films of different thicknesses, with fully compensated exchange…
X-ray photoemission (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of materials and surfaces. Ab-initio simulations provide crucial…
Global dynamics in nonlinear stochastic systems is often difficult to analyze rigorously. Yet, many excellent numerical methods exist to approximate these systems. In this work, we propose a method to bridge the gap between computation and…
Several new radio facilities have a field of view and sensitivity well suited for transient searches. This makes it more important than ever to accurately determine transient rates in radio surveys. The work presented here seeks to do this…
A particle-number projection technique is used to calculate transfer probabilities in the $^{16}$O+$^{208}$Pb reaction below the fusion barrier. The time evolution of the many-body wave function is obtained with the time-dependent…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
Simulations of radiation damage in single molecule imaging using a X-ray free electron laser use atomic rates calculated in the lowest order. We investigate the difference in ion yield predictions using Hartree-Fock and Hartree-Fock-Slater…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
We give a brief discussion of the recently developed Constrained-Path Monte Carlo Method. This method is a quantum Monte Carlo technique that eliminates the fermion sign problem plaguing simulations of systems of interacting electrons. The…
We present detailed Monte Carlo results for the two-dimensional melting transition of various systems up to N=65536 hard disks. The simulations are performed in the NVT ensemble, using a new updating scheme. In the isotropic phase the bond…
In the present paper we consider the initial data, external force, viscosity coefficients, and heat conductivity coefficient as random data for the compressible Navier--Stokes--Fourier system. The Monte Carlo method, which is frequently…