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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

Y. Litman, E. S. Pos, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi J. Chem. Phys. 156, 194107 (2022)

"Hydrogen chemistry at surfaces can involve nonadiabatic effects (NAEs) and quantum nuclear effects (NQEs). The theoretical modeling of such reactions presents a formidable challenge for theory. In this work, we derive a theoretical framework that captures both NQEs and NAEs and, due to its high efficiency, can be applied to first-principles calculations of reaction rates in high-dimensional realistic systems. More specifically, we develop a method that we coin ring polymer instanton with explicit friction, starting from the ring polymer instanton formalism applied to a system–bath model. In this second part, we present benchmark calculations and applications."

Wed 15 Jun 2022, 08:36 | Tags: hydrogen diffusion, quantum nuclear effects, metal surface, instantons, path integral simulations

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory

Y. Litman, E. S. Pos, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi J. Chem. Phys. 156, 194106 (2022)

"Hydrogen chemistry at surfaces can involve nonadiabatic effects (NAEs) and quantum nuclear effects (NQEs). The theoretical modeling of such reactions presents a formidable challenge for theory. In this work, we derive a theoretical framework that captures both NQEs and NAEs and, due to its high efficiency, can be applied to first-principles calculations of reaction rates in high-dimensional realistic systems. More specifically, we develop a method that we coin ring polymer instanton with explicit friction, starting from the ring polymer instanton formalism applied to a system–bath model. In this first part, we describe the theory and derivation of this approach."

Wed 15 Jun 2022, 08:34 | Tags: hydrogen diffusion, quantum nuclear effects, electronic friction, metal surface, instantons, path integral simulations

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