Selected Topics in Applications of Quantum Mechanics

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn–Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.

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WIEN2k: An APW+lo program for calculating the properties of solids

Blaha

Schwarz

Tran

et al. 2020

The Journal of Chemical Physics

2,365

1,314

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Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns

et al. 2022

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Full-potential linearized augmented plane wave (LAPW) and APW plus local orbital (APW+lo) codes differ widely in both their user interfaces and in capabilities for calculations and analysis beyond their common central task of all-electron solution of the Kohn–Sham equations. However, that common central task opens a possible route to performance enhancement, namely to offload the basic LAPW/APW+lo algorithms to a library optimized purely for that purpose. To explore that opportunity, we have interfaced the Exciting-Plus (“EP”) LAPW/APW+lo DFT code with the highly optimized SIRIUS multi-functional DFT package. This simplest realization of the separation of concerns approach yields substantial performance over the base EP code via additional task parallelism without significant change in the EP source code or user interface. We provide benchmarks of the interfaced code against the original EP using small bulk systems, and demonstrate performance on a spin-crossover molecule and magnetic molecule that are of size and complexity at the margins of the capability of the EP code itself.

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Stochastic Interpretation of Quantum Mechanics Assuming That Vacuum Fields Are Real

Santos

2022

Foundations

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We characterize the electromagnetic vacuum as a stochastic field. Some consequences, like the particle behaviour of light, are studied. The stochastic approach is connected with the standard Hilbert space formalism via the Weyl transform. Several experiments involving spontaneous parametric down conversion are studied comparing Hilbert space and Weyl–Wigner formalisms. This allows an intuitive picture of entanglement to be obtained as a correlation between field fluctuations in distant places, involving the vacuum fields. The analysis shows that the Bell definition of local realism is not general enough, whence the reported violation of Bell inequalities does not refute local realism.

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Selected Topics in Applications of Quantum Mechanics

Cited by 4 publications

References 34 publications

WIEN2k: An APW+lo program for calculating the properties of solids

WIEN2k: An APW+lo program for calculating the properties of solids

Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns

Stochastic Interpretation of Quantum Mechanics Assuming That Vacuum Fields Are Real

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