Related papers: Multireference X-Ray Emission and Absorption Spect…
We present the explicit bonding Reaction ensemble Monte Carlo (eb-RxMC) method, designed to sample reversible bonding reactions in macromolecular systems in thermodynamic equilibrium. Our eb-RxMC method is based on the Reaction ensemble…
The shell model Monte Carlo (SMMC) approach provides a powerful method for the microscopic calculation of statistical and collective nuclear properties in model spaces that are many orders of magnitude larger than those that can be treated…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We present a brief report (at the Nufact-2024 conference) summarizing a global extraction of the ${\rm ^{12}C}$ longitudinal (${\cal R}_L$) and transverse (${\cal R}_T$) nuclear electromagnetic response functions from an analysis of all…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
A recently developed self-healing diffusion Monte Carlo algorithm [PRB 79, 195117] is extended to the calculation of excited states. The formalism is based on an excited-state fixed-node approximation and the mixed estimator of the…
We discuss a model of an X-ray illuminating source above an accretion disk of a rotating black hole. Within the so called lamp-post scheme we compute the expected (observed) polarization properties of the radiation reaching an observer. We…
An intercomparison exercise is described that examines Monte Carlo modelling of anthropomorphic voxel phantoms in an idealized ground-contamination photon exposure scenario. Thirteen participants calculated and submitted organ and effective…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
The Monte Carlo implementation of different approaches for diffractive scattering in $e - p$ collisions (resolved $\PO$, pQCD, soft color interactions) is described, with emphasis on the construction of the hadronic final state. Simple…
Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the $2p^{5}~^{2}P^{o}$, $2p^4(^{3}P)3s~^{4}P$, $2p^4(^{3}P)3s~^{2}P$ and $2p^4(^{3}P)3p~^{4}S^o$ states of $^{19}$F~I to…
We propose a new form of the inversion method in terms of a selfenergy expansion to access the phase diagram of the Bose-Einstein transition. The dependence of the critical temperature on the interaction parameter is calculated. This is…
Hamiltonian Monte Carlo is a popular sampling technique for smooth target densities. The scale lengths of the target have long been known to influence integration error and sampling efficiency. However, quantitative measures intrinsic to…
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d…
The Auxiliary Field Diffusion Monte Carlo method has been applied to simulate droplets of 7 and 8 neutrons. Results for realistic nucleon-nucleon interactions, which include tensor, spin--orbit and three--body forces, plus a standard…
High-sensitivity X-ray polarimetric observations of black hole X-ray binaries, which will soon become available with the launches of space-borne X-ray observatories with sensitive X-ray polarimeters, will be able to put independent…
We study the spectra of photospheric emission from highly relativistic gamma-ray burst outflows using a Monte Carlo (MC) code. We consider the Comptonization of photons with a fast cooled synchrotron spectrum in a relativistic jet with…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…