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Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
We introduce a method to carry out zero-temperature calculations within density functional theory (DFT) but without relying on the Born-Oppenheimer (BO) approximation for the ionic motion. Our approach is based on the finite-temperature…
In this thesis the polarized and unpolarized photon distributions of the nucleon (proton, neutron) $(\Delta)\gamma^N$, evaluated in the equivalent photon approximation (EPA), are computed theoretically and the possibility of their…
Localized atomic orbitals are the preferred basis-set choice for large-scale explicit correlated calculations, and high-quality hierarchical correlation-consistent basis sets are a prerequisite for correlated methods to deliver numerically…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Experimental observations of multi-quantum relaxation of highly vibrationally excited NO scattering from Au(111) are a benchmark for the breakdown of Born-Oppenheimer approximation in molecule-surface systems. This remarkable vibrational…
The self-consistent proton-neutron quasiparticle random phase approximation approach is employed to calculate $\beta$-decay half-lives of neutron-rich even-even nuclei with $8\leqslant Z \leqslant 30$. A newly proposed nonlinear…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
The BASE collaboration at the Antiproton Decelerator facility of CERN compares the fundamental properties of protons and antiprotons using advanced Penning-trap systems. In previous measurement campaigns, we measured the magnetic moments of…
This paper presents studies of Bose-Einstein correlations (BEC) in proton-proton collisions at a centre-of-mass energy of 13 TeV, using data from the ATLAS detector at the CERN Large Hadron Collider. Data were collected in a special…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
High-precision knowledge of electromagnetic form factors of nuclei is a subject of much current experimental and theoretical activity in nuclear and atomic physics. Such precision mandates that effects of the non-zero spatial extent of the…
The interpretation of future precise experiments on atomic parity violation in terms of parameters of the Standard Model could be hampered by uncertainties in the atomic and nuclear structure. While the former can be overcome by measurement…
We study the proton-neutron RPA with an extended Lipikin-Meshkov-Glick model. We pay attention to the effect of correlated ground state and the case in which neutron and proton numbers are different. The effect of the correlated ground…
We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…