Related papers: PASTA: Python Algorithms for Searching Transition …
Understanding the long-term transport of hydrogen isotopes in plasma-facing materials, such as tungsten, is critical for the steady-state operation of magnetic confinement fusion reactors. However, dynamically updating the transition…
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the prediction of spin state energetics is often unsatisfactory. By…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
State transition algorithm (STA) has been emerging as a novel metaheuristic method for global optimization in recent few years. In our previous study, the parameter of transformation operator in continuous STA is kept constant or decreasing…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
The Particle-Identification Silicon-Telescope Array (PISTA) is a new detection system designed for high-resolution studies of the fission process induced by multi-nucleon transfer in inverse kinematics. It is specifically optimized for…
Background: Exotic non-spherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short range nuclear attraction and long range Coulomb repulsion. Purpose: We explore the…
We analyze the efficiency of different methods for the calculation of reaction rates in the case of two simple analytical benchmark systems. Two classes of methods are considered: the first are based on the free energy calculation along a…
Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so vast that an exploration of all potentially accessible…
Detecting unseen anomalies in unstructured environments presents a critical challenge for industrial and agricultural applications such as material recycling and weeding. Existing perception systems frequently fail to satisfy the strict…
Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the…
Recent developments in enhanced sampling methods showed that it is possible to reconstruct ligand unbinding pathways with spatial and temporal resolution inaccessible to experiments. Ideally, such techniques should provide an atomistic…
Transition state theory formally provides a simplifying approach for determining chemical reaction rates and pathways. Given an underlying potential energy surface for a reactive system, one can determine the dividing surface in phase space…
In terms of the concepts of state and state transition, a new algorithm-State Transition Algorithm (STA) is proposed in order to probe into classical and intelligent optimization algorithms. On the basis of state and state transition, it…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…
Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electrochemical reactions involved in numerous industrial processes key to this transition, such as…
Ring-polymer instanton theory has been developed to simulate the quantum dynamics of molecular systems at low temperatures. Chemical reaction rates can be obtained by locating the dominant tunneling pathway and analyzing fluctuations around…
Recent work of M.D. Johnston et al. has produced sufficient conditions on the structure of a chemical reaction network which guarantee that the corresponding discrete state space system exhibits an extinction event. The conditions consist…