Related papers: Simplification of QPLDA: A practical method to the…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Precision tests of QCD perturbation theory are not readily available from experimental data. The main reasons are systematic uncertainties due to the confinement of quarks and gluons, as well as kinematical constraints which limit the…
The recent non-empirical semi-local exchange functional of Armiento and K\"ummel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theory. The AK13 potential behaves analogously with the…
We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
Finite local Hilbert-space truncations arise naturally in quantum simulations of lattice field theories and motivate qudit encodings, but their fault-tolerant advantage over qubit encodings remains unclear. We compare the non-Clifford cost…
In emerging quantum-classical integration applications, the classical time cost-especially from compilation and protocol-level communication often exceeds the execution time of quantum circuits themselves, posing a severe bottleneck to…
This paper presents a six-band k.p theory for wurtzite semiconductor nanostructures with cylindrical symmetry. Our work extends the formulation of Vahala and Sercel [Physical Review Letters 65, 239 (1990)] to the Rashba-Sheka-Pikus…
Particle-number projection within the Lipkin-Nogami (LN) method is applied to the self-consistent quasiparticle random-phase approximation (SCQRPA), which is tested in an exactly solvable multi-level pairing model. The SCQRPA equations are…
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation…
A core challenge for superconducting quantum computers is to scale up the number of qubits in each processor without increasing noise or cross-talk. Distributed quantum computing across small qubit arrays, known as chiplets, can address…
A quantum lattice representation (QLA) is devised for the initial value problem of one-dimensional (1D) propagation of an electromagnetic disturbance in a scalar dielectric medium satisfying directly only the two curl equations of Maxwell.…
Optically localizing a single quasi-monochromatic source to sub-diffractive precisions entails, in the photon-counting limit, a minimum photon cost that scales as the squared ratio of the width, $w$, of the optical system's point-spread…
Strong-field QED (SFQED) probability rates in the locally monochromatic approximation (LMA) have become an indispensable tool for simulations of processes like gamma-ray emission or electron-positron pair production in laser-particle…
Quantum Max Cut (QMC) problem for systems of qubits is an example of a 2-local Hamiltonian problem, and a prominent paradigm in computational complexity theory. This paper investigates the algebraic structure of a higher-dimensional analog…
Despite the numerous uses of semidefinite programming (SDP) and its universal solvability via interior point methods (IPMs), it is rarely applied to practical large-scale problems. This mainly owes to the computational cost of IPMs that…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
The use of quantum computing to accelerate complex optimization problems is a burgeoning research field. This paper applies Quantum Linear System Algorithms (QLSAs) to Newton systems within Interior Point Methods (IPMs) to take advantage of…
Dimensionality reduction is a crucial step for pattern recognition and data mining tasks to overcome the curse of dimensionality. Principal component analysis (PCA) is a traditional technique for unsupervised dimensionality reduction, which…