Related papers: First principles residual resistivity using locall…
In this paper, we present a numerical strategy to check the strong stability (or GKS-stability) of one-step explicit finite difference schemes for the one-dimensional advection equation with an inflow boundary condition. The strong…
The popularity of local meshless methods in the field of numerical simulations has increased greatly in recent years. This is mainly due to the fact that they can operate on scattered nodes and that they allow a direct control over the…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
We study some maximum principle preserving and energy stable schemes for the Allen-Cahn-Ohta-Kawasaki model with fixed volume constraint. With the inclusion of a nonlinear term in the Ohta-Kawasaki free energy functional, we show that the…
Consider the elastic scattering of a time-harmonic wave by multiple well separated rigid particles in two dimensions. To avoid using the complex Green's tensor of the elastic wave equation, we utilize the Helmholtz decomposition to convert…
We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized active space unitary coupled cluster (LAS-UCCSD) method,…
Computing eigenvalues is a computationally intensive task central to numerous applications in the natural sciences. Toward this end, we investigate the quantum block Krylov subspace projector (QBKSP) algorithm - a multireference quantum…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
Lattice Boltzmann method (LBM) is particularly well-suited for implementation on quantum circuits owing to its simple algebraic operations and natural parallelism. However, most quantum LBMs fix $\tau$ = 1 to avoid nonlinear collision,…
The interpretation of experimental results at RHIC and in the future also at LHC requires very reliable and realistic models. Considerable effort has been devoted to the development of such models during the past decade, many of them being…
A popular approach for improving the correctness of output from large language models (LLMs) is Self-Consistency - poll the LLM multiple times and output the most frequent solution. Existing Self-Consistency techniques always generate a…
Scattering problems are important in describing light propagation in wide ranging media such as the atmosphere, colloidal solutions, metamaterials, glass ceramic composites, transparent polycrystalline ceramics, and surfaces. The Rayleigh…
In this work we focus on a recently introduced method [1] to construct the external potential $v$ that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. We show how this…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
A matrix balanced version of the Recursive Centered T Matrix Algorithm (RCTMA) applicable to systems possessing resonant inter-particle couplings is presented. Possible domains of application include systems containing interacting localized…
Randomized subspace embedding methods have had a great impact on the solution of a linear least squares (LS) problem by reducing its row dimension, leading to a randomized or sketched LS (sLS) problem, and use the solution of the sLS…
This paper treats iterative solution methods to the generalized Lyapunov equation. Specifically it expands the existing theoretical justification for the alternating linear scheme (ALS) from the stable Lyapunov equation to the stable…
Quantitative phase retrieval (QPR) in propagation-based x-ray phase contrast imaging of heterogeneous and structurally complicated objects is challenging under laboratory conditions due to partial spatial coherence and polychromaticity. A…
Determining the energy levels of a quantum system is a significant task, for instance, to analyze reaction rates in drug discovery and catalysis or characterize the compatibility of materials. In this paper we exploit quantum metrology, the…