Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

Abstract

Centroid molecular dynamics approach to the transport properties of liquid para-hydrogen over the wide temperature range

Communication: Dynamical and structural analyses of solid hydrogen under vapor pressure

“…11 We recently proposed a simulation method of nuclear and electron wave packet molecular dynamics (NEWPMD) based on non-empirical ab initio intra-and inter-molecular interactions of non-spherical hydrogen molecules where a) kim@kuchem.kyoto-u.ac.jp important NQEs of a hydrogen nucleus are non-perturbatively taken into account. [25][26][27] It reproduces the long-range dispersion interaction depending on an intermolecular angle and thus gives the correct structures and transport properties such as diffusion coefficients and viscosities of liquid H 2 under vapor pressure without any empirical parameters. 25,26 This paper reports the first study with the NEWPMD method on real-time dynamics of low-pressure H 2 molecular solids.…”

“…[25][26][27] It reproduces the long-range dispersion interaction depending on an intermolecular angle and thus gives the correct structures and transport properties such as diffusion coefficients and viscosities of liquid H 2 under vapor pressure without any empirical parameters. 25,26 This paper reports the first study with the NEWPMD method on real-time dynamics of low-pressure H 2 molecular solids. We provide intuitive understandings of real-time dynamics of each H 2 molecule including its angular and intramolecular degrees of freedom as well as asymmetric lattice phonon modes which are intrinsic to solid H 2 under vapor pressure.…”

Investigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string method

“…These approximations, which have been validated in Ref. 15, greatly simplify the derivations of equations of motion (EOM) for hydrogen molecules from the time-dependent variational principle to yield,…”

“…(5) by the total wave function ψ(t). 15 It is thus distinguished from most of the previous NWP approaches in which a potential surface was given in advance by a separate modeling and, in many cases, expanded quadratically around the moving NWP centers to perturbatively take into account the NQEs. 10,16,[18][19][20][21][22][23][24][25] Finally, we extend the above formulation for the 4e-4n system to a system composed of many-body hydrogen molecules.…”

“…V ab,cd and v ab are explicitly derived in Ref. 15. Two electrons a and b (or c and d) constituting one hydrogen molecule should be calculated as a pair in V ab,cd , leading to the maximum number of summation N mol .…”