Related papers: Optimization Algorithm for the Generation of ONCV …
A production representation of partial-wave $S$ matrix is utilized to construct low-energy elastic pion-nucleon scattering amplitudes from cuts and poles on complex Riemann sheets. Among them, the contribution of left-hand cuts is estimated…
We present a semiempirical pseudopotential method based on screened atomic pseudopotentials and derived from \textit{ab initio} calculations. This approach is motivated by the demand for pseudopotentials able to address nanostructures,…
To ensure preservation of local or global bounds for numerical solutions of conservation laws, we constrain a baseline finite element discretization using optimization-based (OB) flux correction. The main novelty of the proposed methodology…
We construct pseudorandom generators of seed length $\tilde{O}(\log(n)\cdot \log(1/\epsilon))$ that $\epsilon$-fool ordered read-once branching programs (ROBPs) of width $3$ and length $n$. For unordered ROBPs, we construct pseudorandom…
We present an optimization of the reduction algorithm of one-loop amplitudes in terms of master integrals. It is based on the exploitation of the polynomial structure of the integrand when evaluated at values of the loop-momentum fulfilling…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
In this paper, we compute the eigenvalue problem (EVP) for the semiclassical random Schr\"odinger operators, where the random potentials are parameterized by an infinite series of random variables. After truncating the series, we introduce…
We introduce an algorithm that can be used to perform stochastic perturbation theory (sPT) to correct any non-linearly parametrized wavefunction that can be optimized using orbital space Variational Monte Carlo (VMC). Although the…
A novel simulation strategy is proposed to search for semiconductor quantum devices which are optimized with respect to required performances. Based on evolutionary programming, a tecnique implementing the paradigm of genetic algorithms to…
In this paper, we adopt a multiobjective optimization approach to jointly optimize the rate and power in OFDM-based cognitive radio (CR) systems. We propose a novel algorithm that jointly maximizes the OFDM-based CR system throughput and…
Circularly pulse-shaped orthogonal frequency division multiplexing (CPS-OFDM) is one of the most promising 5G waveforms that addresses two physical layer signal requirements of low out-of-subband emission (OSBE) and low peak-to-average…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
In this paper we present, using the arithmetic of elliptic curves over finite fields, an algorithm for the efficient generation of a sequence of uniform pseudorandom vectors in high dimensions, that simulates a sample of a sequence of…
We expose in a tutorial fashion the mechanisms which underlie the synthesis of optimization algorithms based on dynamic integral quadratic constraints. We reveal how these tools from robust control allow to design accelerated gradient…
Computational chemistry has become an important tool to predict and understand molecular properties and reactions. Even though recent years have seen a significant growth in new algorithms and computational methods that speed up quantum…
This paper presents performance analysis of an adaptive peak cancellation method to reduce the high peak-toaverage power ratio (PAPR) for OFDM systems, while keeping the out-of-band (OoB) power leakage as well as an in-band distortion power…