Related papers: Additive atomic approximation for relativistic eff…
A model-operator approach to fully relativistic calculations of the nuclear recoil effect on energy levels in many-electron atomic systems is worked out. The one-electron part of the model operator for treating the normal mass shift beyond…
Quantum dynamics simulations of reactive molecular processes are commonly performed in a low-dimensional space spanned by highly optimized reactive coordinates. Usually, these sets of reactive coordinates consist of non-linear coordinates.…
Quasi-logarithmic combinatorial structures are a class of decomposable combinatorial structures which extend the logarithmic class considered by Arratia, Barbour and Tavar\'{e} (2003). In order to obtain asymptotic approximations to their…
The Hamiltonian of relativistic particles with electric and magnetic dipole moments that interact with an electromagnetic field is determined in the Foldy-Wouthuysen representation. Transition to the semiclassical approximation is carried…
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit…
In this dissertation a simple Hamiltonian for a system of inter-acting molecules and radiation field is developed from a model of N Two-Level Molecules interacting, via a dipole approximation, with a single mode, quantized radiation field.…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
We consider different Linear Combination of Unitaries (LCU) decompositions for molecular electronic structure Hamiltonians. Using these LCU decompositions for Hamiltonian simulation on a quantum computer, the main figure of merit is the…
We study a two-electron quantum dot molecule in a magnetic field by the direct diagonalization of the Hamiltonian matrix. The ground states of the molecule with the total spin S=0 and S=1 provide a possible realization for a qubit of a…
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…
Exactly solvable Hamiltonians are useful in the study of quantum many-body systems using quantum computers. In the variational quantum eigensolver, a decomposition of the target Hamiltonian into exactly solvable fragments can be used for…
The relative equilibria of a symmetric Hamiltonian dynamical system are the critical points of the so-called augmented Hamiltonian. The underlying geometric structure of the system is used to decompose the critical point equations and…
We construct a non-perturbative approach based on quantum averaging combined with resonant transformations to detect the resonances of a given Hamiltonian and to treat them. This approach, that generalizes the rotating-wave approximation,…
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each…
The adiabatic approximation in open systems is formulated through the effective Hamiltonian approach. By introducing an ancilla, we embed the open system dynamics into a non-Hermitian quantum dynamics of a composite system, the adiabatic…
We discuss algebraic and combinatorial aspects of the Hamiltonian normal form theory. The main objective is to describe the normal form near a singular point purely in terms of the original Hamiltonian, avoiding the normalization procedure.…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
In many condensed-matter systems, it is very useful to introduce a quasi-particle approach, which is based on some sort of linearization around a suitable background state. In order to be a systematic and controlled approximation, this…