Related papers: Improving the Efficiency of FP-LAPW Calculations
Feynman integral reduction by means of integration-by-parts identities is a major power gadget in a theorist toolbox indispensable for calculation of multiloop quantum effects relevant for particle phenomenology and formal theory alike. An…
We present two new quantum algorithms. Our first algorithm is a generalization of amplitude amplification to the case when parts of the quantum algorithm that is being amplified stop at different times. Our second algorithm uses the first…
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…
Common time-explicit numerical methods for kinetic simulations of plasmas in the low-collisions limit fall into two classes of algorithms: momentum conserving and energy conserving. Each has certain drawbacks. The PIC algorithm does not…
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…
Infinite-horizon optimal control of constrained piecewise affine (PWA) systems has been approximately addressed by hybrid model predictive control (MPC), which, however, has computational limitations, both in offline design and online…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spectra of atomic or molecular emitters with ab initio…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
Recent demonstrations on specialized benchmarks have reignited excitement for quantum computers, yet whether they can deliver an advantage for practical real-world problems remains an open question. Here, we show that probabilistic…
Accurate prediction of rarefied gas flows is important for space vehicle design, particularly in rarefied regimes where the Navier-Stokes equations are no more valid. While the direct simulation Monte Carlo (DSMC) method acts as a numerical…
We present algorithms for real and complex dot product and matrix multiplication in arbitrary-precision floating-point and ball arithmetic. A low-overhead dot product is implemented on the level of GMP limb arrays; it is about twice as fast…
In this article we cover the canonical problem formulation necessary to program the D-Wave quantum processing unit (QPU) and discuss how such a problem is compiled onto the QPU. We also cover recent joint work solving a problem from…
To appear in Theory and Practice of Logic Programming (TPLP). Several Prolog interpreters are based on the Warren Abstract Machine (WAM), an elegant model to compile Prolog programs. In order to improve the performance several strategies…
We describe and implement a numerical method for modelling the frequency-dependent power-law absorption of ultrasound in tissue, as governed by the first order linear wave equations with a loss taking the form of a fractional time…
Numerical Simulation is an essential part of the design and optimisation of astronomical adaptive optics systems. Simulations of adaptive optics are computationally expensive and the problem scales rapidly with telescope aperture size, as…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…