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Two quadrature-based algorithms for computing the matrix fractional power $A^\alpha$ are presented in this paper. These algorithms are based on the double exponential (DE) formula, which is well-known for its effectiveness in computing…
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…
The complete contribution to the muonium hyperfine splitting of relative order alpha^3(m_e/m_mu)ln(alpha) is calculated. The result amounts to 0.013 kHZ, much smaller than suggested by a previous estimate, and leads to a 2-sigma shift of…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
We consider the Hamiltonian for a charged particle in a harmonic potential in the presence of a magnetic field. The most symmetric case depends on one parameter, the variation of which leads from a spectrum bounded from below to an…
For the case of a relativistic scalar field at finite temperature with a chemical potential, we calculate an exact expression for the one-loop effective action using the full fourth order determinant and zeta-function regularisation. We…
The 4He monopole form factor is studied by computing the transition matrix element of the electromagnetic charge operator between the 4He ground-state and the p+3H and n+3He scattering states. The nuclear wave functions are calculated using…
The nonrelativistic energies of the homonuclear ion T$_2^+$ are calculated for the ground state using the Lagrange-mesh method as was done for the isotopomers H$_2^+$ and D$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101 and…
We propose a quantum inverse iteration algorithm which can be used to estimate the ground state properties of a programmable quantum device. The method relies on the inverse power iteration technique, where the sequential application of the…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d$^n$ transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration…
We derive a sufficient condition for a Hermitian $N \times N$ matrix $A$ to have at least $m$ eigenvalues (counting multiplicities) in the interval $(-\epsilon, \epsilon)$. This condition is expressed in terms of the existence of a…
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the…
Let $\alpha\in \mathbb{R}\backslash \mathbb{Q}$ and $\beta(\alpha) = \limsup _{n \to \infty}(\ln q_{n+1})/ q_n <\infty$, where $p_n/q_n$ is the continued fraction approximations to $\alpha$. Let $(H_{\lambda,\alpha,\theta}u)…
Low-frequency properties of a plasma are examined within the average-atom approximation, which presumes that scattering of a conducting electron on each atom takes place independently of other atoms. The relaxation time tau distinguishes a…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
Measuring the expectation value of the molecular electronic Hamiltonian is one of the challenging parts of the variational quantum eigensolver. A widely used strategy is to express the Hamiltonian as a sum of measurable fragments using…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
The Half-Transform Ansatz (HTA) is a proposed method to solve hyper-geometric equations in Quantum Phase Space by transforming a differential operator to an algebraic variable and including a specific exponential factor in the wave…
We extend the theory of matter-wave interferometry of point-like particles to non-spherical objects by taking the orientational degrees of freedom into account. In particular, we derive the grating transformation operator, that maps the…