Related papers: Additive atomic approximation for relativistic eff…
In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever growing application. A major limitation, however, is that the high efficiency in terms of performance and low power…
A new class of analytic and parameter-free, strongly correlated wave functions of simple functional form is derived for few electrons in two-dimensional quantum dots under high magnetic fields. These wave functions are constructed through…
We consider an isolated system made of two pointlike bodies interacting at a distance in the nonradiative approximation. Our framework is the covariant and a priori Hamiltonian formalism of "predictive relativistic mechanics", founded on…
An effective Hamiltonian for the study of the quantum Hall effect is proposed. This Hamiltonian, which includes a ``current-current" interaction has the form of a Hamiltonian for a conformal field theory in the large $N$ limit. An order…
A fully relativistic calculation of the double photoionization of helium-like atoms is presented. The approach is based on the partial-wave representation of the Dirac continuum states and accounts for the retardation in the…
We present a preliminary calculation of the electromagnetic form factors of $^3$He and $^3$H, performed within the Light-Front Hamiltonian Dynamics. Relativistic effects show their relevance even at the static limit, increasing at higher…
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…
An approximate diagonalization method is proposed that combines exact diagonalization and perturbation expansion to calculate low energy eigenvalues and eigenfunctions of a Hamiltonian. The method involves deriving an effective Hamiltonian…
Measurement of a quantum system provides information concerning the state in which it was prepared. In this paper we show how the retrodictive formalism can be used to evaluate the probability associated with any one of a given set of…
Relativistic Hamiltonians are defined as the sum of relativistic one-body kinetic energy, two- and three-body potentials and their boost corrections. In this work we use the variational Monte Carlo method to study two kinds of relativistic…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
Here, we propose a new modified quantum mechanics and its new algorithms of atomic fine-structure,asymmetric variational method based on hydrogen-like atom orbit. In addition, as we all know, the ab initio calculation of atomic…
A classification of integrable two-component systems of non-evolutionary partial differential equations that are analogous to the Camassa-Holm equation is carried out via the perturbative symmetry approach. Independently, a classification…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
This paper builds on our earlier proposal for construction of a positive inner product for pseudo-Hermitian Hamiltonians and we give several examples to clarify our method. We show through the example of the harmonic oscillator how our…
A quantum realization of the Relativistic Harmonic Oscillator is realized in terms of the spatial variable $x$ and ${\d\over \d x}$ (the minimal canonical representation). The eigenstates of the Hamiltonian operator are found (at lower…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
After analyzing Dirac's equation, one can suggest that a well-known quantum-mechanical momentum operator is associated with relativistic momentum, rather than with non-relativistic one. Consideration of relativistic energy and momentum…