Related papers: The Electronic Structure of the Hydrogen Molecule:…
The energy levels of hydrogen-like atoms are obtained from the phase-space quantization, one of the pillars of the old quantum theory, by three different methods - (i) direct integration, (ii) Sommerfeld's original method, and (iii) complex…
We study a two-electron quantum dot molecule in a magnetic field by the direct diagonalization of the Hamiltonian matrix. The ground states of the molecule with the total spin S=0 and S=1 provide a possible realization for a qubit of a…
Efficiently characterising quantum systems, verifying operations of quantum devices and validating underpinning physical models, are central challenges for the development of quantum technologies and for our continued understanding of…
Bifurcations of classical orbits introduce divergences into semiclassical spectra which have to be smoothed with the help of uniform approximations. We develop a technique to extract individual energy levels from semiclassical spectra…
We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the…
This book is an attempt to help students transform all of the concepts of quantum mechanics into concrete computer representations, which can be constructed, evaluated, analyzed, and hopefully understood at a deeper level than what is…
In this paper we propose a ``quantum reduction procedure'' based on the reduction of algebras of differential operators on a manifold. We use these techniques to show, in a systematic way, how to relate the hydrogen atom to a family of…
The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wavefunctions that are relevant in the behavior of the system under study. Hamiltonian symmetries are an important…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
We adapt the robust phase estimation algorithm to the evaluation of energy differences between two eigenstates using a quantum computer. This approach does not require controlled unitaries between auxiliary and system registers or even a…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
The calculation of the hindered roton-phonon energy levels of a hydrogen molecule in a confining potential with different symmetries is systematized for the case when the rotational angular momentum $J$ is a good quantum number. One goal of…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Quantum computing enables the efficient resolution of complex problems, often outperforming classical methods across various applications. In 2009, Harrow, Hassidim and Lloyd proposed an algorithm for solving linear systems of equations,…
Quantum chromodynamics (QCD) describes the structure of hadrons such as the proton at a fundamental level. The precision of calculations in QCD limits the precision of the values of many physical parameters extracted from collider data. For…
This chapter is a short pedagogical introduction to the use of quantum logic for the simulation of complex quantum systems, including a simulation example on actual quantum hardware.
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
Quantum computers are promising for simulations of chemical and physical systems, but the limited capabilities of today's quantum processors permit only small, and often approximate, simulations. Here we present a method, classical…
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…
An architecture for a quantum computer is presented in which spins associated with donors in silicon function as qubits. Quantum operations on the spins are performed using a combination of voltages applied to gates adjacent to the spins…