High-performance computing (HPC) has revolutionized quantum chemistry simulations, enabling researchers to tackle complex molecular systems and accelerate drug discovery. HPC architectures have been leveraged to perform large-scale density functional theory calculations, while graphics processing units (GPUs) offer significant performance advantages over traditional central processing units (CPUs). Advances in software frameworks like OpenACC and Kokkos have also played a crucial role in enabling HPC-enabled quantum chemistry simulations. Machine learning algorithms have emerged as an exciting area of research, accelerating simulation processes by identifying key regions of chemical space. Experimental validation techniques, such as spectroscopy and X-ray crystallography, are essential for ensuring the accuracy and reliability of computational models.
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