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Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
Quantum computers have the potential to revolutionise our understanding of the microscopic behaviour of materials and chemical processes by enabling high-accuracy electronic structure calculations to scale more efficiently than is possible…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
To understand the properties and interactions of materials, and determining the ground state energies is one of the important challenges in quantum chemistry, materials science, and quantum mechanics, where quantum computing can play an…
We theoretically analyze the quantum vortices - the zeros of electron wave function which are formed through atom ionization by ultrashort laser pulse. In 2D space we consider the case of above-threshold ionization of hydrogen atom and in…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
The problem of finding the ground state energy of a Hamiltonian using a quantum computer is currently solved using either the quantum phase estimation (QPE) or variational quantum eigensolver (VQE) algorithms. For precision $\epsilon$, QPE…
The ability of near-term quantum computers to represent classically-intractable quantum states has brought much interest in using such devices for estimating the ground and excited state energies of fermionic Hamiltonians. The usefulness of…
Theoretical approaches to the photoionization of few-electron atoms are discussed. These include nonequilibrium Greens functions and wave function based approaches. In particular, the Multiconfiguration Time-Dependent Hartree-Fock method is…
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated…
It is demonstrated, how the theoretical analysis preceding the numerical calculations helps to calculate the energy of the ground state of helium atom, and enables to avoid qualitative errors in the calculations of the characteristics of…
Using a combination of semiclassical and recently developed wave packet propagation techniques we find the quantum self-ionization process of highly excited ions moving in magnetic fields which has its origin in the energy transfer from the…
The Variational Quantum Eigensolver (VQE) is a promising hybrid algorithm, utilizing both quantum and classical computers to obtain the ground state energy of molecules. In this context, this study applies VQE to investigate the ground…
Stimulated by a recent measurement of coherent control in photoionization of atomic barium, we have calculated one- and two-photon ionization cross sections of the aligned 6s6p^1P_1 state of barium in the energy range between the 5d_{3/2}…
Electrostatic energy (Madelung energy) is a major constituent of the cohesive energy of ionic crystals. Several physicochemical properties of these materials depend on the response of their electrostatic energy to a variety of applied…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
Quantum machine learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure…
We describe a quantum algorithm for preparing states that encode solutions of non-homogeneous linear partial differential equations. The algorithm is a continuous-variable version of matrix inversion: it efficiently inverts differential…
We perform quantum electrodynamic calculations of the ionization energy of the $1s3d$ states of the $^4$He atom, including a complete evaluation of the $m\alpha^6$ correction. We find a large contribution from the nonradiative part of this…