Related papers: Ionization energies in lithium and boron atoms usi…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
We perform ab initio calculations for the hydrogen atom initially in one of the six circular bound states with the principal quantum numbers n = 2, 3 and 4, irradiated by a short circularly polarized laser pulse of 400 nm. The field…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
Variational quantum algorithms aim at harnessing the power of noisy intermediate-scale quantum computers, by using a classical optimizer to train a parameterized quantum circuit to solve tractable quantum problems. The variational quantum…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
The processes of ionization and energy transfer in a quantum system composed of two distant H atoms with an initial internuclear separation of 100 atomic units (5.29 nm) have been studied by the numerical solution of the time-dependent…
We present a polynomial-time quantum algorithm for obtaining the energy spectrum of a physical system, i.e. the differences between the eigenvalues of the system's Hamiltonian, provided that the spectrum of interest contains at most a…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
Computer-aided engineering techniques are indispensable in modern engineering developments. In particular, partial differential equations are commonly used to simulate the dynamics of physical phenomena, but very large systems are often…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This…
We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \textit{et al.}, Phys. Rev. Lett. \textbf{109}, 113202 (2012)]. Starting from…
The well-known algorithm for quantum phase estimation requires that the considered unitary is available as a conditional transformation depending on the quantum state of an ancilla register. We present an algorithm converting an unknown…
High-precision results are reported for the energy levels of $2{^1S}$ and $2{^1P}$ states of the beryllium atom. Calculations are performed using fully correlated Gaussian basis sets and taking into account the relativistic, quantum…
The rapid evolution of quantum computing hardware opens up new avenues in the simulation of energy materials. Today's quantum annealers are able to tackle complex combinatorial optimization problems. A formidable challenge of this type is…
The multiple-ionization energy difference of 163Ho and 163Dy atoms is evaluated for the ionization degree q = 30, 48, 56. The calculations are performed by means of the large-scale relativistic configuration interaction method combined with…
We present the meta-VQE, an algorithm capable to learn the ground state energy profile of a parametrized Hamiltonian. By training the meta-VQE with a few data points, it delivers an initial circuit parametrization that can be used to…
We develop an extension of the variational quantum eigensolver (VQE) algorithm - multistate, contracted VQE (MC-VQE) - that allows for the efficient computation of the transition energies between the ground state and several low-lying…