Related papers: Ionization energies in lithium and boron atoms usi…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
We compute the populations of isotopes of Boron, Carbon and Nitrogen measured experimentally in intermediate energy heavy ion collisions. A two component soluble statistical model is used to find the initial populations of different nuclei…
We calculate ionization energies and fundamental vibrational transitions for H$_2^+$, D$_2^+$, and HD$^+$ molecular ions. The NRQED expansion for the energy in terms of the fine structure constant $\alpha$ is used. Previous calculations of…
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at…
Quantum computers have been shown to have tremendous potential in solving difficult problems in quantum chemistry. In this paper, we propose a new classical quantum hybrid method, named as power of sine Hamiltonian operator (PSHO), to…
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…
The hydrogen plasma is studied at temperatures T ~ 10^4 - 10^6 K using the free energy minimization method. A simple analytic free energy model is proposed which is accurate at densities up to 1 g/cc and yields convergent internal partition…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical variational algorithm that produces an upper-bound estimate of the ground-state energy of a Hamiltonian. As quantum computers become more powerful and go beyond the…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the dimension of the problem space grows exponentially, finding the eigenvalues of certain…
Quantum computers are expected to be highly beneficial for chemistry simulations, promising significant improvements in accuracy and speed. The most prominent algorithm for chemistry simulations on NISQ devices is the Variational Quantum…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
A unitary model describing the electronic transitions in an atom subject to a strong high frequency laser pulse is proposed. The model fully accounts for the initial state coupling with the continuum spectrum. Continuum-continuum as well as…
The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here we present a process for obtaining the…
Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of $d$ and $f$ electron materials…
The determination of the ground and low-lying excited states is critical in many studies of quantum chemistry and condensed-matter physics. Recent theoretical work proposes a variational quantum eigensolver using ancillary qubits to…
The vacuum polarization energy is the leading quantum correction to the classical energy of a soliton. We study this energy for two-component solitons in one space dimension as a function of the soliton's topological charge. We find that…
The ionization energy of D$_2$ has been determined experimentally from measurements involving two-photon Doppler-free vacuum-ultraviolet pulsed laser excitation and near-infrared continuous-wave laser excitation to yield…
We propose a continuous variable quantum state tomography protocol of electrons which result from the ionization of atoms or molecules by the absorption of extreme ultraviolet light pulses. Our protocol is benchmarked against a direct…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…