Related papers: Local Relativistic Exact Decoupling
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
The computation of tunes and matched beam distributions are essential steps in the analysis of circular accelerators. If certain symmetries - like midplane symmetrie - are present, then it is possible to treat the betatron motion in the…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
We investigate the problem of finding the local analogue of the ergotropy, that is the maximum work that can be extracted from a system if we can only apply local unitary transformation acting on a given subsystem. In particular, we provide…
The similarity renormalization group is used to transform a general Dirac Hamiltonian into diagonal form. The diagonal Dirac operator consists of the nonrelativistic term, the spin-orbit term, the dynamical term, and the relativistic…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
Exact diagonalization is a powerful numerical method to study isolated quantum many-body systems. This paper provides a review of numerical algorithms to diagonalize the Hamiltonian matrix. Symmetry and the conservation law help us perform…
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…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
We study the Hamiltonian truncation for the two-dimensional $\lambda\phi^4$ theory within the framework of Hamiltonian truncation effective theory, where truncation artifacts are mitigated through a systematic inclusion of corrective terms…
Hamiltonian Truncation Effective Theory is a framework that aims to improve the results of Hamiltonian truncation in a systematic, order-by-order fashion using Effective Field Theory methodology. The result is a truncated effective…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
We derive a general relativistic Hamiltonian valid for both bound and scattering systems by reducing the four-component Dirac equation to a two-component Dirac-Pauli form. Unlike conventional approaches, our formulation includes first-order…
We prove a new concentration result for non-catalytic decoupling by showing that, for suitably large $t$, applying a unitary chosen uniformly at random from an approximate $t$-design on a quantum system followed by a fixed quantum operation…