Zobrazeno 1 - 10
of 3 175
pro vyhledávání: '"transition path sampling"'
Publikováno v:
Physical Review E 110, 054121 (2024)
We elaborate and validate a generalization of the renowned transition-path-sampling algorithm for a paradigmatic model of active particles, namely the Run-and-Tumble particles. Notwithstanding the non-equilibrium character of these particles, we show
Externí odkaz:
http://arxiv.org/abs/2411.12368
Autor:
Falkner, Sebastian, Coretti, Alessandro, Peters, Baron, Bolhuis, Peter G., Dellago, Christoph
Rare event sampling algorithms are essential for understanding processes that occur infrequently on the molecular scale, yet they are important for the long-time dynamics of complex molecular systems. One of these algorithms, transition path sampling
Externí odkaz:
http://arxiv.org/abs/2408.03054
Autor:
Du, Yuanqi, Plainer, Michael, Brekelmans, Rob, Duan, Chenru, Noé, Frank, Gomes, Carla P., Aspuru-Guzik, Alán, Neklyudov, Kirill
Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of intere
Externí odkaz:
http://arxiv.org/abs/2410.07974
Understanding transition pathways between meta-stable states in molecular systems is crucial to advance material design and drug discovery. However, unbiased molecular dynamics simulations are computationally infeasible due to the high energy barrier
Externí odkaz:
http://arxiv.org/abs/2405.19961
Rare event sampling is a central problem in modern computational chemistry research. Among the existing methods, transition path sampling (TPS) can generate unbiased representations of reaction processes. However, its efficiency depends on the abilit
Externí odkaz:
http://arxiv.org/abs/2404.02597
Akademický článek
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Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery. Current approaches to sample transition paths use Markov chain Monte Carlo and rely on time-in
Externí odkaz:
http://arxiv.org/abs/2312.05340
Publikováno v:
Journal of Physical Chemistry B; 11/28/2024, Vol. 128 Issue 47, p11658-11665, 8p
Publikováno v:
Phys. Rev. B 109, 024307 (2024)
Continuous-time quantum Monte Carlo refers to a class of algorithms designed to sample the thermal distribution of a quantum Hamiltonian through exact expansions of the Boltzmann exponential in terms of stochastic trajectories which are periodic in i
Externí odkaz:
http://arxiv.org/abs/2305.08935
Akademický článek
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