Related papers: Variational projector augmented-wave method: theor…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic…
The novel weak-value-amplification (WVA) scheme of precision metrology is deeply rooted in the quantum nature of destructive interference between the pre- and post-selection states. And, an alternative version, termed as joint WVA (JWVA),…
Surface acoustic wave (SAW) devices are widely used in modern communication equipment and SAW equations describe the critical physical processes of acoustic-electric conversion in SAW devices. It is very challenging to numerically solve…
We investigate the propagation of a piezoelectric surface acoustic wave (SAW) across a GaAs/Al$_X$Ga$_{1-X}$As heterostructure surface, on which there is fixed a metallic split-gate. Our method is based on a finite element formulation of…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Consider the optimal subspace expansion problem for the matrix eigenvalue problem $Ax=\lambda x$: Which vector $w$ in the current subspace $\mathcal{V}$, after multiplied by $A$, provides an optimal subspace expansion for approximating a…
Variational (Rayleigh-Ritz) methods are applied to local quantum field theory. For scalar theories the wave functional is parametrized in the form of a superposition of Gaussians and the expectation value of the Hamiltonian is expressed in…
The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to…
Photoacoustic computed tomography (PACT) is an emerging computed imaging modality that exploits optical contrast and ultrasonic detection principles to form images of the absorbed optical energy density within tissue. When the imaging…
PieceWise Affine (PWA) approximations for nonlinear functions have been extensively used for tractable, computationally efficient control of nonlinear systems. However, reaching a desired approximation accuracy without prior information…
Weak-value amplification (WVA) has recently become an important technique for parameter estimation, owing to its ability to enhance the signal-to-noise ratio by amplifying extremely small signals with proper postselection strategies. In…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
The method of Alternating Projections (AP) is a fundamental iterative technique with applications to problems in machine learning, optimization and signal processing. Examples include the Gauss-Seidel algorithm which is used to solve…
The study of high-dimensional differential equations is challenging and difficult due to the analytical and computational intractability. Here, we improve the speed of waveform relaxation (WR), a method to simulate high-dimensional…
A rigorous theoretical investigation is made of arbitrary amplitude nucleus acoustic solitary waves (SWs) in a fully ionized multi-nucleus plasma system (consisting of thermally degenerate electron species and non-degenerate warm light as…
To date, the iterative image deformation method of PIV for two-pulse measurements is widely used in experimental fluid dynamics due to its robustness in many scientific and industrial applications. However, it has a known limitation…
Variational wave function ansatze are an invaluable tool to study the properties of strongly correlated systems. We propose such a wave function, based on the theory of auxiliary fields and combining aspects of auxiliary-field quantum Monte…