Related papers: Additive atomic approximation for relativistic eff…
We present a relativistic treatment of the problem of soft electromagnetic structure by the modified instant form of relativistic Hamiltonian dynamics. Our approach uses relativistic parametrization and so picks out the relativistic…
We develop an approximate second quantization method for describing the many-particle systems in the presence of bound states of particles at low energies (the kinetic energy of particles is small in comparison to the binding energy of…
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of relativistic, correlation, and quantum…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We propose a Hamiltonian for a nonrelativistic spin 1/2 \QTR{it}{free} particle (e.g. an electron) and find that it contains information of its internal degrees of freedom in the rest coordinate system. We comment on the dynamical symmetry…
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…
We analyze some features of alternative Hermitian and quasi-Hermitian quantum descriptions of simple and bipartite compound systems. We show that alternative descriptions of two interacting subsystems are possible if and only if the metric…
A light-front Hamiltonian reproducing the results of two-dimensional quantum electrodynamics in the Lorentz coordinates is constructed using the bosonization procedure and an analysis of the bosonic perturbation theory in all orders in the…
We extend the systematic calculation of an approximately relativistic Hamiltonian for centre of mass and internal dynamics of an electromagnetically bound two-particle system by Sonnleitner and Barnett [1] to the case including a weak…
The exact solution of the Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem for the field of atomic and molecular physics since inception. Recently, breakthroughs have been made in the…
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…
Randomization has been applied to Hamiltonian simulation in a number of ways to improve the accuracy or efficiency of product formulas. Deterministic product formulas are often constructed in a symmetric way to provide accuracy of even…
In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…
We develop a complete relativistic theory to describe the dynamics of electronic angular momentum including both spin (S) and orbital (L) contributions in magnetic systems. We start with the relativistic Dirac-Kohn-Sham Hamiltonian under…
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 present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Lehtola, J. Chem. Theory Comput. 15, 1593-1604 (2019)]. The…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
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…