相关论文: Implementation strategies in phonopy and phono3py
Solid materials may appear static, but at the atomic scale they are in constant vibrational motion. These vibrations, described by phonons, govern many key material properties, including structural stability, mechanical strength, optical…
We review and extend, in a self-contained way, the mathematical foundations of numerical simulation methods that are based on the use of random states. The power and versatility of this simulation technology is illustrated by calculations…
While Shannon's mutual information has widespread applications in many disciplines, for practical applications it is often difficult to calculate its value accurately for high-dimensional variables because of the curse of dimensionality.…
As software has become an integral part of scientific workflows, reproducible research practices must take it into account. In what way? Archiving source code is a necessary but insufficient condition. The ability to redeploy software…
This paper applies channel sounding measurements to enable physical-layer security coding. The channel measurements were acquired in an indoor environment and used to assess the secrecy capacity as a function of physical location. A variety…
We present a novel probabilistic programming framework that couples directly to existing large-scale simulators through a cross-platform probabilistic execution protocol, which allows general-purpose inference engines to record and control…
Tensor product state (TPS) based methods are powerful tools to efficiently simulate quantum many-body systems in and out of equilibrium. In particular, the one-dimensional matrix-product (MPS) formalism is by now an established tool in…
In the Python world, NumPy arrays are the standard representation for numerical data. Here, we show how these arrays enable efficient implementation of numerical computations in a high-level language. Overall, three techniques are applied…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…
The search for new, application-specific quantum computers designed to outperform any classical computer is driven by the ending of Moore's law and the quantum advantages potentially obtainable. Photonic networks are promising examples,…
Magpy is a C++ accelerated Python package for modelling and simulating the magnetic dynamics of nano-sized particles. Nanoparticles are modelled as a system of three-dimensional macrospins and simulated with a set of coupled stochastic…
Scientific research frequently involves the use of computational tools and methods. Providing thorough documentation, open-source code, and data -- the creation of reproducible computational research -- helps others understand a…
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it…
Freely and openly shared low-cost electronic applications, known as open electronics, have sparked a new open-source movement, with much un-tapped potential to advance scientific research. Initially designed to appeal to electronic…
Computer simulations that demonstrate the valueof novel approaches are crucial to developing more flexibleand robust power systems operations with high penetrations ofrenewable energy at multiple geographic and temporal scales.However,…
Powered by advanced information technology, more and more complex systems are exhibiting characteristics of the Cyber-Physical-Social Systems (CPSS). Understanding the mechanism of CPSS is essential to our ability to control their actions,…
Software is the key crosscutting technology that enables advances in mathematics, computer science, and domain-specific science and engineering to achieve robust simulations and analysis for science, engineering, and other research fields.…
Controllable bosonic systems can provide post-classical computational power with sub-universal quantum computational capability. A network that consists of a number of bosons evolving through beam-splitters and phase-shifters between…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…