Related papers: Fault-tolerant simulation of the electronic struct…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
We propose a novel amplification mechanism for high harmonic generation (HHG) in solids by leveraging bandgap engineering with momentum k-gaps. By constructing a simple diatomic lattice featuring balanced, alternating gain and loss…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
We study in detail the dynamics of unstable two-level quantum systems by adopting the Bloch-vector representation. We identify a novel class of critical scenarios in which the so-called energy-level and decay-width vectors, ${\bf E}$ and…
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
Ultrafast ultrasound imaging is essential for advanced ultrasound imaging techniques such as ultrasound localization microscopy (ULM) and functional ultrasound (fUS). Current ultrafast ultrasound imaging is challenged by the ultrahigh data…
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…
In measurement design, it is common to engineer anti-contrast readouts -- two measurements that respond as differently as possible to the same inputs so that contributions that affect both readouts in the same way are suppressed. To assess…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Quantum computation holds the promise of solving certain complex problems exponentially faster than classical computers. However, the high prevalent noise in current quantum devices impedes the accurate execution of even basic algorithms.…
Unitary errors, such as those arising from fault-tolerant compilation of quantum algorithms, systematically bias observable estimates. Correcting this bias typically requires additional resources, such as an increased number of non-Clifford…
The generation of watt-level cw narrow-linewidth sources at specific deep UV wavelengths corresponding to atomic cooling transitions usually employs external cavity-enhanced second-harmonic generation (SHG) of moderate-power visible lasers…
Sampling experiments provide a viable route to show quantum advantages of quantum devices over classical computers in well-defined computational tasks. However, quantum devices such as boson samplers are susceptible to various errors,…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
Photonic measurement-based quantum computation (MBQC) is a promising route towards fault-tolerant universal quantum computing. A central challenge in this effort is the huge overhead in the resources required for the construction of large…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
Bloch electrons in multiorbital systems carry quantum geometric information characteristic of their wavevector-dependent interorbital mixing. The geometric nature impacts electromagnetic responses, and this effect carries over to the…
Fusion-based quantum computing is an attractive model for fault-tolerant computation based on photonics requiring only finite-sized entangled resource states followed by linear-optics operations and photon measurements. Large-scale…