arXiv subjects

Mark C. Palenik

Publications and source records attributed to Mark C. Palenik.

5 recordsLinked to original sources

arXiv2020

Efficient algorithm for generating Pauli coordinates for an arbitrary linear operator

Several linear algebra routines for quantum computing use a basis of tensor products of identity and Pauli operators to describe linear operators, and obtaining the coordinates for any given linear operator from its matrix representation requires a basis transformation, which for an $\mathrm N\times\mathrm N$ matrix generally involves $\mathcal O(\mathrm N^4)$ arithmetic operations. Herein, we present an efficient algorithm that for our particular basis transformation only involves $\mathcal O(\mathrm N^2\log_2\mathrm N)$ operations. Because this algorithm requires fewer than $\mathcal O(\mathrm N^3)$ operations, for large $\mathrm N$, it could be used as a preprocessing step for quantum computing algorithms for certain applications. As a demonstration, we apply our algorithm to a Hamiltonian describing a system of relativistic interacting spin-zero bosons and calculate the ground-state energy using the variational quantum eigensolver algorithm on a quantum computer.

quant-ph↗

arXiv2017

General degeneracy in density functional perturbation theory

Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fully general perturbation theory for open-shell, degenerate systems in Kohn-Sham DFT, without assuming the presence of symmetry or equal occupation of degenerate orbitals. To demonstrate the resulting methodology, we apply it to the iron atom in the central field approximation, perturbed by an electric quadrupole. This system was chosen because it displays both symmetry required degeneracy, between the five 3\textit{d} orbitals, as well as accidental degeneracy, between the 3\textit{d} and 4\textit{s} orbitals. The quadrupole potential couples the degenerate 3\textit{d} and 4\textit{s} states, serving as an example of the most general perturbation.

cond-mat.mtrl-sci↗

arXiv2016

Degenerate Density Perturbation Theory

Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of $N_d$ degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X$α$ exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first through third-order energies as a function of $α$, with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.

cond-mat.mtrl-sci↗

arXiv2016

Energy Continuity in Degenerate Density Functional Perturbation Theory

Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate state connects to a single perturbed state which extremizes, but does not necessarily minimize or maximize, the energy with respect to occupation numbers. Using a system of three electrons in a harmonic oscillator potential, we relate the counterintuitive sign of first-order occupation numbers to eigenvalues of the electron-electron interaction Hessian.

cond-mat.mtrl-sci↗

arXiv2014

Quantum Mechanics from Newton's Second Law and the Canonical Commutation Relation [X,P]=i

Despite the fact that it has been known since the time of Heisenberg that quantum operators obey a quantum version of Newton's laws, students are often told that derivations of quantum mechanics must necessarily follow from the Hamiltonian or Lagrangian formulations of mechanics. Here, we first derive the existing Heisenberg equations of motion from Newton's laws and the uncertainty principle using only the equations $F=\frac{dP}{dt}$, $P=m\frac{dV}{dt}$, and $\left[X,P\right]=i$. Then, a new expression for the propagator is derived that makes a connection between time evolution in quantum mechanics and the motion of a classical particle under Newton's laws. The propagator is solved for three cases where an exact solution is possible 1) the free particle 2) the harmonic oscillator 3) a constant force, or linear potential in the standard interpretation. Such a picture may be useful for students as they make the transition from classical to quantum mechanics and help solidify the equivalence of the Hamiltonian, Lagrangian, and Newtonian formulations of physics in their minds.

quant-ph↗