Biexcitons in two-dimensional systems with spatially separated electrons and holes

The binding energy and wavefunctions of two-dimensional indirect biexcitons are studied analytically and numerically. It is proven that stable biexcitons exist only when the distance between electron and hole layers is smaller than a certain critical threshold. Numerical results for the biexciton binding energies are obtained using the stochastic variational method and compared with the analytical asymptotics. The threshold interlayer separation and its uncertainty are estimated. The results are compared with those obtained by other techniques, in particular, the diffusion Monte-Carlo method and the Born-Oppenheimer approximation.Comment: 11 pages, 7 figure

Thermal Density Functional Theory in Context

This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by illustrating some of its key reformulations. The basics of DFT for thermal ensembles are explained in this context, as are tools useful for analysis and development of approximations. We close by discussing some key ideas relating thermal DFT and the ground state. This review emphasizes thermal DFT's strengths as a consistent and general framework.Comment: Submitted to Spring Verlag as chapter in "Computational Challenges in Warm Dense Matter", F. Graziani et al. ed

Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation

We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction suitable for implementation on a near-term quantum computer. $k$-UpCCGSD employs $k$ products of the exponential of pair coupled-cluster double excitation operators (pCCD), together with generalized single (S) excitation operators. We compare its performance in both efficiency of implementation and accuracy with that of the generalized UCC ansatz employing the full generalized SD excitation operators (UCCGSD), as well as with the standard ansatz employing only SD excitations (UCCSD). $k$-UpCCGSD is found to show the best scaling for quantum computing applications, requiring a circuit depth of $\mathcal O(kN)$, compared with $\mathcal O(N^3)$ for UCCGSD and $\mathcal O((N-\eta)^2 \eta)$ for UCCSD where $N$ is the number of spin orbitals and $\eta$ is the number of electrons. We analyzed the accuracy of these three ans\"atze by making classical benchmark calculations on the ground state and the first excited state of H$_4$ (STO-3G, 6-31G), H$_2$O (STO-3G), and N$_2$ (STO-3G), making additional comparisons to conventional coupled cluster methods. The results for ground states show that $k$-UpCCGSD offers a good tradeoff between accuracy and cost, achieving chemical accuracy for lower cost of implementation on quantum computers than both UCCGSD and UCCSD. Excited states are calculated with an orthogonally constrained variational quantum eigensolver approach. This is seen to generally yield less accurate energies than for the corresponding ground states. We demonstrate that using a specialized multi-determinantal reference state constructed from classical linear response calculations allows these excited state energetics to be improved

Functional Derivative of the Zero Point Energy Functional from the Strong Interaction Limit of Density Functional Theory

We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy--Lieb functional for the special case of two electrons in one dimension. The expression is derived from the zero point energy (ZPE) functional, which is valid if the quantum state reduces to strongly correlated electrons in the strong coupling limit. The explicit expression is confirmed numerically and respects the relevant sum-rule. We also show that the ZPE potential is able to generate a bond mid-point peak for homo-nuclear dissociation and is properly of purely kinetic origin. Unfortunately, the ZPE diverges for Coulomb systems, whereas the exact peaks should be finite.Comment: 12 pages, 7 figure

Perfect initialization of a quantum computer of neutral atoms in an optical lattice of large lattice constant

We propose a scheme for the initialization of a quantum computer based on neutral atoms trapped in an optical lattice with large lattice constant. Our focus is the development of a compacting scheme to prepare a perfect optical lattice of simple orthorhombic structure with unit occupancy. Compacting is accomplished by sequential application of two types of operations: a flip operator that changes the internal state of the atoms, and a shift operator that moves them along the lattice principal axis. We propose physical mechanisms for realization of these operations and we study the effects of motional heating of the atoms. We carry out an analysis of the complexity of the compacting scheme and show that it scales linearly with the number of lattice sites per row of the lattice, thus showing good scaling behavior with the size of the quantum computer.Comment: 18 page