相关论文: Swift $GW$ beyond $10,000$ electrons using fractur…
A fast explicit operator splitting (FEOS) method for the molecular beam epitaxy model has been presented in [Cheng, et al., Fast and stable explicit operator splitting methods for phase-field models, J. Comput. Phys., submitted]. The…
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…
Gravitational waves (GWs) are fluctuations in the fabric of spacetime predicted by Einstein's theory of general relativity. Using a collection of millisecond pulsars as high-precision clocks, the nanohertz band of this radiation is likely…
Fractional programming (FP) arises in various communications and signal processing problems because several key quantities in the field are fractionally structured, e.g., the Cram\'{e}r-Rao bound, the Fisher information, and the…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…
Space-based gravitational wave (GW) detectors will be able to observe signals from sources that are otherwise nearly impossible from current ground-based detection. Consequently, the well established signal detection method, matched…
One of the key predictions of the standard inflationary paradigm is the quantum mechanical generation of the transverse and traceless tensor fluctuations due to the rapid accelerated expansion of space, which later constitute a stochastic…
We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including…
FPGA architectures have recently been enhanced to meet the substantial computational demands of modern deep neural networks (DNNs). To this end, both FPGA vendors and academic researchers have proposed in-fabric blocks that perform…
We simulate the distribution of very rare, large excursions in the primordial density field produced in models of inflation in the very early universe which include a strong enhancement of the power spectrum. The stochastic $\delta…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
The approximate computation of all gravitational forces between $N$ interacting particles via the fast multipole method (FMM) can be made as accurate as direct summation, but requires less than $\mathcal{O}(N)$ operations. FMM groups…
Solving large systems of equations is a challenge for modeling natural phenomena, such as simulating subsurface flow. To avoid systems that are intractable on current computers, it is often necessary to neglect information at small scales,…
A significantly low cost and tractable progressive learning approach is proposed and discussed for efficient spatiotemporal monitoring of a completely unknown, two dimensional correlated signal distribution in localized wireless sensor…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
This paper presents an efficient numerical sensitivity-estimation method and implementation for continuous-gravitational-wave searches, extending and generalizing an earlier analytic approach by Wette [1]. This estimation framework applies…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…