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PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows. The present paper explains the design and philosophy behind PYSCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PYSCF as a development environment. We then summarize the capabilities of PYSCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PYSCF across the domains of quantum chemistry, materials science, machine learning and quantum information science.
We present an overview of recent developments in the tmLQCD software suite. We summarise the features of the code, including actions and operators implemented. In particular, we discuss the optimisation efforts for modern architectures using the Blue Gene/Q system as an example.
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphas
We present a review of the discrete dipole approximation (DDA), which is a general method to simulate light scattering by arbitrarily shaped particles. We put the method in historical context and discuss recent developments, taking the viewpoint of a
We review recent developments in the perturbative QCD approach to exclusive hadronic B meson decays. We discuss the important next-to-leading-order corrections to B -> pi K, pi pi, and the penguin-dominated B -> PV modes, where P (V) is a pseudo-scalar (vector) meson.
In this review an overview on some recent developments in deformation quantization is given. After a general historical overview we motivate the basic definitions of star products and their equivalences both from a mathematical and a physical point o