Titlebook: Computational Approaches for Chemistry Under Extreme Conditions; Nir Goldman Book 2019 Springer Nature Switzerland AG 2019 Chemical Reacti

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Computational Approaches for Chemistry Under Extreme Conditions978-3-030-05600-1Series ISSN 2542-4491 Series E-ISSN 2542-4483

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Prashant M. Pawar,Ranjan Ganguliesigning high energy density (HED) experiments. In this chapter, we describe multi-scale modeling/simulation of hydrocarbon polymers done at Sandia and corresponding experiments on Sandia’s Z machine. For polymers, a combination of first-principles simulations using density functional theory (DFT) a

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Thuy Linh Nguyen,Huu Hung Nguyenor materials under reactive conditions. Our methodologies overcome the extreme computational cost of standard Kohn–Sham Density Functional Theory (DFT) by mapping DFT computed simulation data onto functional forms with linear dependence on their parameters. This allows for quick parameterization of

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Hoang-Le Minh,Van Hai Luong,Cuong-Le Thanholving in an impressive way. In fact, the growth of the computational resources allows for accurate first-principles numerical calculations showing unprecedented predictive power. We review the phenomenological evidence that has recently emerged from state-of-the-art ab initio molecular dynamics sim

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Viet-Hung Truong,Phu-Cuong Nguyenctronic structure that take place during the reaction, (2) the many possible initial configurations of reacting species, and (3) the simulation timescales needed for reaction events to occur. In this chapter, we will discuss two methods for meeting these challenges. . is needed to sample initial con

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