相关论文: Multireference X-Ray Emission and Absorption Spect…
The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the…
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…
Correlation-function expressions are derived for the coherent nonlinear response of molecules to three resonant ultrafast pulses in the x-ray regime. The ability to create two-core-hole states with controlled attosecond timing in…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
We present a numerical method and computer code to calculate the radiative transfer and excitation of molecular lines. Formulating the Monte Carlo method from the viewpoint of cells rather than photons allows us to separate local and…
We discuss multivariate Monte Carlo methods appropriate for X-ray dispersive spectrometers. Dispersive spectrometers have many advantages for high resolution spectroscopy in the X-ray band. Analysis of data from these instruments is…
Understanding the properties of the hot corona is very important for studying the accretion disks in black hole X-ray binary systems. Using the Monte-Carlo technique to simulate the inverse Compton scattering process between disk photons…
We use a path integral quantum Monte Carlo method to simulate excitons and biexcitons in core shell nanocrystals with Type-I, II and quasi-Type II band alignments. Quantum Monte Carlo techniques allow for all quantum correlations to be…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties up to second hyperpolarizabilities in a controlled way. We…
We present a detailed study of the observable effects of photoionization and Comptonization of line and continuum radiation from a cold accretion disk with a thin, warm, photoionized transition layer in the framework of self-consistent…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
We explore correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the…
We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed…
Computed Tomography (CT) imaging, while essential for diagnostics, exposes patients to ionizing radiation. To accurately quantify radiation dosage, this study introduces MIDSX, a specialized open-source Monte Carlo (MC) photon transport…
In this Thesis, we describe the development of a three-dimensional radiative transfer code using Monte Carlo technique and its application to various astrophysical problems. This code is capable of simulating the radiation spectra coming…
Monte Carlo simulations are powerful tools for understanding the effects of radiation interactions within detector devices allowing not only to evaluate typical estimates for experimental measurements and to serve as means for designing…
Understanding the properties of the hot corona is important for studying the accretion disks in black hole X-ray binary systems. Using the Monte-Carlo technique to simulate the inverse Compton scattering between photons emitted from the…
We use the multiconfiguration Dirac-Hartree-Fock (MCDHF) method combined with the relativistic configuration interaction (RCI) approach (GRASP2K) to provide a consistent set of transition energies and radiative transition data for the lower…