Linear-scaling DFT+U with full local orbital optimization
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The paper proposes an original use of the Lagrangian particles concept for finite element computation of microstructure evolution in metal forming. The method amounts to distributing incomplete representations of the microstructure among the integration po ...
A computational method for multiscale modeling of plasticity is presented wherein each dislocation is treated as either an atomistic or continuum entity within a single computational framework. The method divides space into atomistic and continuum regions ...
The potential energy surface of LiBH4 is investigated by a ground-state search method based on simulated annealing and first-principles density functional theory calculations. A new stable orthogonal structure with Pnma symmetry is found, which is 9.66kJ/m ...
The sampling and interpolation of a sound field in two and three dimensions along a circle is discussed. The Fourier domain representation of the sound field is used, and an angular sampling theorem is developed for the sampling of the sound field along a ...
Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tap ...
D. functional theory (DFT) has progressively emerged in the last 40 years as a leading methodol. for the modeling and simulation of chem. systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its m ...
This paper develops a new approach to computing the shear rate from the torque and rotationalvelocity measurements in a Couette rheometer. It is based on wavelet-vaguelette decomposition (WVD) proposed by Donoho (Donoho, D., Appl. Comput. Harmon. Anal. 2, ...
The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...
Many laboratory studies have shown the beneficial effects of weld improvement methods on the fatigue strength of welded details. However, no structural codes systematically include weld improvement methods in detail classification. The purpose of this pape ...
Cocondensation of the high-temp. mol. AlBr with a PhMe/THF mixt. gave a colorless, brittle compd. of the compn. Al5Br7.5THF which from x-ray structural anal. can be formulated as [Al(AlBr.2THF)2(AlBr2.THF)2]+[Al(AlBr2.THF)4]- (I). I triclinic, space group ...
