Related papers: Correct quantum chemistry in a minimal basis from …
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
These lecture notes introduce some simple effective Hamiltonians (also known as semi-empirical models) that have widespread applications to solid state and molecular systems. They are aimed as an introduction to a beginning graduate…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond 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…
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…
Engineering effective Hamiltonians is essential for advancing quantum technologies including quantum simulation, sensing, and computing. This paper presents a general framework for effective Hamiltonian engineering, enabling robust,…
In this paper, we consider some second-order effective Hamiltonians describing the interaction of the quantum electromagnetic field with atoms or molecules in the nonrelativistic limit. Our procedure is valid only for off-energy-shell…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The molecular solids $\beta^\prime$-$X$[Pd(dmit)$_2$]$_2$ (where $X$ represents a cation) are typical compounds whose electronic structures are described by single-orbital Hubbard-type Hamiltonians with geometrical frustration. Using the…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
We use a simple system, the electron configuration in a Hydrogen-like atom, to demonstrate the importance of using a complete basis set to provide a proper quantum mechanical description. We first start with what might be considered a…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…
Accurate modeling of driven light-matter interactions is essential for quantum technologies, where natural and synthetic atoms are used to store and process quantum information, mediate interactions between bosonic modes, and enable…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
We present a straightforward method for obtaining exact classical and quantum molecular Hamiltonians in terms of arbitrary coordinates. As compared to other approaches the resulting expression are rather compact, the physical meaning of…
This paper derives master equations for an atomic two-level system for a large set of unitarily equivalent Hamiltonians without employing the rotating wave and certain Markovian approximations. Each Hamiltonian refers to physically…
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…
Advantages of using a low-energy effective theory to study bound state properties are briefly discussed, and a nonperturbative implementation of such an effective theory is described within the context of nonrelativistic quantum mechanics.…
We derive an explicit Hamiltonian for copying the basis up and down states of a quantum two-state system - a qubit - onto n "copy" qubits initially all prepared in the down state. In terms of spin components, for spin-1/2 particle spin…