Related papers: A variational approach for calculating Auger elect…
In this paper, we consider the initial boundary value problem of the two dimensional multi-term time fractional mixed diffusion and diffusion-wave equations. An alternating direction implicit (ADI) spectral method is developed based on…
We study Gutzwiller-correlated wave functions as variational ground states for the two-impurity Anderson model (TIAM) at particle-hole symmetry as a function of the impurity separation ${\bf R}$. Our variational state is obtained by…
We propose an ab initio method to evaluate the core-valence-valence (CVV) Auger spectrum of systems with filled valence bands. The method is based on the Cini-Sawatzky theory, and aims at estimating the parameters by first-principles…
A novel variational method is proposed for calculating the percolation threshold, the real-space structure, and the thermodynamical compressibility of a disordered two-dimensional electron liquid. Its high accuracy is verified against prior…
This thesis details an effort to generate astrophysically interesting solutions to the two-body problem in General Relativity. The thesis consists of two main parts. The first part presents an analytical variational principle for describing…
We discuss a new strategy to compute partial Auger decay widths with equation-of-motion ionisation-potential coupled-cluster (EOMIP-CCSD) wave functions in the framework of non-Hermitian quantum mechanics, where the decaying character of…
In quantum computation with continous-variable systems, quantum advantage can only be achieved if some non-Gaussian resource is available. Yet, non-Gaussian unitary evolutions and measurements suited for computation are challenging to…
We expose the relevance of double occupancy conservation symmetry in application of the Hubbard-I approach to strongly correlated electron systems. We propose the utility of a composite method, viz. the Hubbard-I method in conjunction with…
A mixed semiclassical initial value representation expression for spectroscopic calculations is derived. The formulation takes advantage of the time-averaging filtering and the hierarchical properties of different trajectory based…
The complex Kohn variational method is extended to compute light-driven electronic transitions between continuum wavefunctions in atomic and molecular systems. This development enables the study of multiphoton processes in the perturbative…
A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to…
Evaluation of symmetry-forbidden or weakly-allowed vibronic spectra requires treating the transition dipole moment beyond the Condon approximation. To include vibronic spectral features not captured in the global harmonic models, we have…
Besides perturbation theory (which clearly requires the knowledge of the exact unperturbed solution), variational techniques represent the main tool for any investigation of the eigenvalue problem of some semibounded operator H in quantum…
We present a method that formally calculates \emph{exact} frequency shifts of an electromagnetic field for arbitrary changes in the refractive index. The possible refractive index changes include both anisotropic changes and boundary…
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized final states with respect to the system size. In this work, we…
We present two-color modulation transfer spectroscopy as a tool for precision studies of atomic properties of excited states. The bi-colored technique addresses a narrow set of velocity groups of a thermal atomic vapour using a two-step…
During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…
We propose a second-order accurate method to estimate the eigenvectors of extremely large matrices thereby addressing a problem of relevance to statisticians working in the analysis of very large datasets. More specifically, we show that…
Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of $d$ and $f$ electron materials…
Understanding and controlling the chemical states both in the bulk and at the interfaces of complex oxide thin films is essential for engineering a wide range of electronic, optical, and magnetic functionalities, which arise through…