Related papers: Symmetry-based perturbation theory for electronic …
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Accurate electronic structure calculations might be one of the most anticipated applications of quantum computing.The recent landscape of quantum simulations within the Hartree-Fock approximation raises the prospect of substantial theory…
Perturbation theory (PT) might be one of the most powerful and fruitful tools for both physicists and chemists, which evoked an explosion of applications with the blooming of atomic and subatomic physics. Even though PT is well-used today,…
We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in…
In this paper, higher-order perturbation theory is applied and tailored to one-dimensional ring-shaped Bose-Hubbard systems. Spectral and geometrical properties are used to structurally simplify the contributions and reduce computational…
We describe a new and consistent perturbation theory for solid-state quantum computation with many qubits. The errors in the implementation of simple quantum logic operations caused by non-resonant transitions are estimated. We verify our…
A method is suggested for treating those complicated physical problems for which exact solutions are not known but a few approximation terms of a calculational algorithm can be derived. The method permits one to answer the following rather…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
A bi-Hamiltonian formulation is proposed for triangular systems resulted by perturbations around solutions, from which infinitely many symmetries and conserved functionals of triangular systems can be explicitly constructed, provided that…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
The structure of supersymmetry is analyzed systematically in ${\cal PT}$ symmetric quantum mechanical theories. We give a detailed description of supersymmetric systems associated with one dimensional ${\cal PT}$ symmetric quantum…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
Using the basic ingredient of supersymmetry, we develop a simple alternative approach to perturbation theory in one-dimensional non-relativistic quantum mechanics. The formulae for the energy shifts and wave functions do not involve tedious…
We formulate a systematic algorithm for constructing a whole class of Hermitian position-dependent-mass Hamiltonians which, to lowest order of perturbation theory, allow a description in terms of PT-symmetric Hamiltonians. The method is…
We present a \emph{new} formulation of perturbation theory for quantum systems, designated here as: `mean field perturbation theory'(MFPT), which is free from power-series-expansion in any physical parameter, including the coupling…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…