Related papers: Eulerian Rotations of Deformed Nuclei for TDDFT Ca…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
We propose a variational alternative to the Trotter-Suzuki decomposition that provides greater control over errors while preserving the unitary structure of time evolution. The variational parameters in our ansatz are derived from a global…
Two triangular factorizations of the deformation gradient tensor are studied. The first, termed the Lagrangian formulation, consists of an upper-triangular stretch premultiplied by a rotation tensor. The second, termed the Eulerian…
The three dimensional Total Routhian Surface (TRS) calculations are carried out for 64 nuclei between $70\leq A\leq 90$ to find triaxial superdeformed nuclei. Total of 12 nuclei were predicted to have triaxial superdeformation in which the…
We use an effective field theory (EFT) approach to calculate the next to leading order (NLO) gravitational spin-orbit interaction between two spinning compact objects. The NLO spin-orbit interaction provides the most computationally complex…
Coherent or exact equations of motion for a post-Newtonian Lagrangian formalism are the Euler-Lagrange equations without any terms truncated. They naturally conserve energy {and} angular momentum. Doubling the phase-space variables of…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT…
We present an analysis of two experimental approaches to controlling the directionality of molecular rotation with ultrashort laser pulses. The two methods are based on the molecular interaction with either a pair of pulses (a "double kick"…
Classical mechanics and Time Dependent Hartree-Fock (TDHF) calculations of heavy ions collisions are performed to study the rotation of a deformed nucleus in the Coulomb field of its partner. This reorientation is shown to be independent on…
Classical mathematical techniques such as discrete integration, gradient descent optimization, and state estimation (exemplified by the Runge-Kutta method, Gauss-Newton minimization, and extended Kalman filter or EKF, respectively), rely on…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
A method for storing quantum information is presented for $3$-level atomic systems interacting dipolarly with a single radiation field. The method involves performing simple local SU(2) rotations on the Hamiltonian. Under equal detuning,…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is investigated. Analytical expressions for the linear…
Realizing non-unitary transformations on unitary-gate based quantum devices is critically important for simulating a variety of physical problems including open quantum systems and subnormalized quantum states. We present a dilation based…
Whether for fundamental studies or nuclear data evaluations, first-principle calculations of atomic nuclei constitute the path forward. Today, performing \textit{ab initio} calculations (a) of heavy nuclei, (b) of doubly open-shell nuclei…
The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…
The doubly odd Ta isotopes are studied within the framework of the particle-rotor model. The main aim of this study is to obtain information on the neutron-proton interaction in deformed nuclei, with particular attention focused on the role…
Soft actuators allow to transform external stimuli to mechanical deformations. Because of their deformational response to external magnetic fields, magnetic gels and elastomers represent ideal candidates for such tasks. Mostly, linear…
The subject of this thesis is the rigorous construction of QFT models with nontrivial interaction. Two different approaches in the framework of AQFT are discussed. On the one hand, an inverse scattering problem is considered. A given…