Zobrazeno 1 - 10
of 98
pro vyhledávání: '"Lawrence, Joseph E."'
Autor:
Lawrence, Joseph E.
Publikováno v:
J. Chem. Phys. 161, 184115 (2024)
Instanton theory relates the rate constant for tunneling through a barrier to the periodic classical trajectory on the upturned potential energy surface whose period is $\tau=\hbar/(k_{\rm B}T)$. Unfortunately, the standard theory is only applicable
Externí odkaz:
http://arxiv.org/abs/2409.02820
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat systems wit
Externí odkaz:
http://arxiv.org/abs/2403.10627
Autor:
Lawrence, Joseph E., Ansari, Imaad M., Mannouch, Jonathan R., Manae, Meghna A., Asnaashari, Kasra, Kelly, Aaron, Richardson, Jeremy O.
In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first 500 fs of relaxation following photo-excitation to the S2 state and pr
Externí odkaz:
http://arxiv.org/abs/2402.10410
It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Fermi's golden rule and Marcus theory. To address this
Externí odkaz:
http://arxiv.org/abs/2311.08802
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the classical inter
Externí odkaz:
http://arxiv.org/abs/2310.12246
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modification only occurs when the frequency of the cavity mode is tuned to clo
Externí odkaz:
http://arxiv.org/abs/2305.07296
We assess the cavity molecular dynamics method for the calculation of vibrational polariton spectra, using liquid water as a specific example. We begin by disputing a recent suggestion that nuclear quantum effects may lead to a broadening of polarito
Externí odkaz:
http://arxiv.org/abs/2305.02711
Publikováno v:
J. Chem. Phys. 159, 014111 (2023)
We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC), by computing higher-order terms in the asymptotic expansion in $\hbar$. The resulting method goes beyond s
Externí odkaz:
http://arxiv.org/abs/2304.10963
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction is obtained
Externí odkaz:
http://arxiv.org/abs/2111.11572
Publikováno v:
J. Chem. Phys. 153, 154113 (2020)
We present a simple method for the calculation of reaction rates in the Fermi golden-rule limit, which accurately captures the effects of tunnelling and zero-point energy. The method is based on a modification of the recently proposed golden-rule qua
Externí odkaz:
http://arxiv.org/abs/2010.11492