Related papers: Force calculation and atomic-structure optimizatio…
Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…
The use of adaptive mesh refinement (AMR) techniques is crucial for accurate and efficient simulation of higher dimensional spacetimes. In this work we develop an adaptive algorithm tailored to the integration of finite difference…
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…
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…
Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies…
Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of potentials, which are in close connection to many recent…
This paper presents an extension of the hybrid scheme proposed by Wang et al. (J. Comput. Phys. 229 (2010) 169-180) for numerical simulation of compressible isotropic turbulence to flows with higher turbulent Mach numbers. The scheme still…
In this paper, based on the theory of defining sets, a class of four-weight or five-weight linear codes over Fp is constructed. The complete weight enumerators of the linear codes are determined by means of Weil sums. In some case, there is…
This paper presents an algorithm for applying the high-order recombination method, originally introduced by Lyons and Litterer in ``High-order recombination and an application to cubature on Wiener space'' (Ann. Appl. Probab.…
In an attempt to investigate the structures of ultra-relativistic jets injected into the intracluster medium (ICM) and the associated flow dynamics, such as shocks, velocity shear, and turbulence, we have developed a new special…
In this paper, we study the problem of digital pre/post-coding design in multiple-input multiple-output (MIMO) systems with 1-bit resolution per complex dimension. The optimal solution that maximizes the received signal-to-noise ratio…
We present expressions for the energy, linear momentum and angular momentum carried away from an isolated system by gravitational radiation based on spin-weighted spherical harmonics decomposition of the Weyl scalar $\Psi_4$. We also show…
In this paper, we study the weighted estimates for multilinear Calder\'{o}n-Zygmund operators %with multiple $A_{\vec{P}}$ weights from $L^{p_1}(w_1)\times...\times L^{p_m}(w_m)$ to $L^{p}(v_{\vec{w}})$, where $1<p, p_1,...,p_m<\infty$ with…
In this work, we study the projective quantum eigensolver (PQE) approach to optimizing unitary coupled cluster wave functions on quantum hardware, as introduced in arXiv:2102.00345. The projective quantum eigensolver is a hybrid…
Strategies to model the inspiral, merger and ringdown gravitational waveform of coalescing binaries are restricted in parameter space by the coverage of available numerical-relativity simulations. When more numerical waveforms become…
There has been an increasing research focus on quantum algorithms for condensed matter systems recently, particularly on calculating energy band structures. Here, we propose a quantum algorithm, the powered full quantum eigensolver(P-FQE),…
The current state of the art for large-scale quantum-mechanical simulations is the planewave (PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many others. However, since the PW method uses a global Fourier…
We employ a lattice Boltzmann method to compute the acoustic radiation force produced by standing waves on a compressible object. Instead of simulating the fluid mechanics equations directly, the proposed method uses a lattice Boltzmann…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
For a general dyadic grid, we give a Calder\'{o}n-Zygmund type decomposition, which is the principle fact about the multilinear maximal function $\mathfrak{M}$ on the upper half-spaces. Using the decomposition, we study the boundedness of…