Zobrazeno 1 - 10
of 424
pro vyhledávání: '"Manolopoulos, David E."'
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this method pr
Externí odkaz:
http://arxiv.org/abs/2406.19851
Publikováno v:
Phys. Chem. Chem. Phys. 26, 4929 (2024)
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the F\"orster and Redfield theories of excitation energy transfer. Whereas F\"orster theory relies on weak coupling between chromophores, and Redfield theo
Externí odkaz:
http://arxiv.org/abs/2312.03783
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
Publikováno v:
J. Chem. Phys. 159 (2023) 094115
We describe a multiple electronic state adaptation of the mapping approach to surface hopping introduced recently by Mannouch and Richardson (J. Chem. Phys. 158, 104111 (2023)). This adaptation treats populations and coherences on an equal footing an
Externí odkaz:
http://arxiv.org/abs/2305.08835
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
Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighbourhood of each atom in the system. Symmetry considerations support the use of spherical harmon
Externí odkaz:
http://arxiv.org/abs/2209.01948
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. 14, 174104 (2021)
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the thermal conduct
Externí odkaz:
http://arxiv.org/abs/2104.09566
Publikováno v:
J. Chem. Phys. 154, 084121 (2021)
We show that the stochastic Schr\"odinger equation (SSE) provides an ideal way to simulate the quantum mechanical spin dynamics of radical pairs. Electron spin relaxation effects arising from fluctuations in the spin Hamiltonian are straightforward t
Externí odkaz:
http://arxiv.org/abs/2102.13430
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