Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

Azadi, Sam; Cohen, R. E.

doi:10.1063/1.4960434

Cited by 14 publications

(20 citation statements)

References 75 publications

(170 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Fixed-node DMC is the most accurate known method for evaluating the total energies of continuum systems of more than a few tens of interacting quantum particles [28][29][30][31][32][33]. Recently, it has been indicated that DMC can provide an accurate description of the phase diagram of solid molecular hydrogen [34].…”

Section: Introductionmentioning

confidence: 99%

Nature of the metallization transition in solid hydrogen

2017

Self Cite

View full text Add to dashboard Cite

We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the C2/c, P c, P bcn, and P 6 3 /m structures at pressures of 250, 300, and 350 GPa are calculated using the fixed-node diffusion quantum Monte Carlo (DMC) method. The difference between the mean-field and many-body band gaps at the same density is found to be almost independent of system size and can therefore be applied as a scissor correction to the mean-field gap of an infinite system to obtain an estimate of the many-body gap in the thermodynamic limit. By comparing our static-nucleus DMC energy gaps with available experimental results, we demonstrate the important role played by nuclear quantum effects in the electronic structure of solid hydrogen.

show abstract

Section: Introductionmentioning

confidence: 99%

Nature of the metallization transition in solid hydrogen

2017

Self Cite

View full text Add to dashboard Cite

show abstract

“…[20]). We are not concerned with all solid phases of benzene [21]; however, for the range of pressures we are considering in this work (the moderate pressure regime: p < 20 GPa), the unit cell of solid benzene has the Pbca Z = 4 structure [22]. As can be seen from Fig.…”

Section: Treatment Of the Results -The Supercooling ∆Tmentioning

confidence: 99%

High-pressure effects on the benzene pre-crystallization metastable states

Azreg‐Aïnou

İbrahimoğlu

2019

Eur. Phys. J. E

View full text Add to dashboard Cite

We report new results on the liquid to solid phase transition of benzene. We determine experimentally and investigate the properties of a number of parameters of the benzene metastable state under different pressures (from 0.1 up to 2200 atm). It is shown that the supercooling, pressure drop, incubation period, time of abrupt transition from the metastable state to the crystalline state, and time of isothermal freezing all decrease as the external pressure increases, then they all vanish at 2200 atm and 356 K which may mark the end-point of metastability. Quadratic interpolation formulas for these parameters are provided. The densities and molar heat capacities of supercooled benzene under different pressures have been calculated too.

show abstract

“…The universal-kernel descriptions simplify an analysis of the nature of binding. Figure 8 illustrates how having efficient determinations of nonlocal-correlation contributions equations (119) and (120) can provide a spatial mapping of the nature of binding, here explored for the case of a graphene bilayer. The left panel shows a mapping of the full E nl c binding contribution; such mapping was introduced and discussed in references [55,57,58] and can be supplemented by a couplingconstant scaling analysis that isolates the kinetic-correlation energy binding component [14].…”

Section: Electrodynamics Interpretation Of Consistent Vdw-df Designsmentioning

confidence: 99%

“…This is, for example, relevant for development of ionic liquids, batteries, thermo-electrics, and organic solar-cell materials [98,[113][114][115][116][117][118]. The vdW-DF-cx version tends to overestimate the binding energy in some layered systems [12,119,120], but remains accurate on structure [68,121]. It works for both intraand for inter-molecular bonds [9, 11, 13-15, 44, 122-124], for hybrid organic-inorganic perovskites [125], and for analysis and design of porous-materials gas storage [11,45,[126][127][128] and of surface pacification [129].…”

Section: Introductionmentioning

confidence: 99%

Friends or strangers? Attempts at reactivating buyer–supplier relationships

Poblete

Bengtson

2020

JBIM

View full text Add to dashboard Cite

Purpose The purpose of this paper is to explore an important management aspect of business relationship dynamics, namely, the reactivation process of previously ended buyer–supplier relationships. Design/methodology/approach A processual case study approach focusing on a single in-depth case has been used. The case is based on longitudinal data from a number of sources concerning one reactivation failure. Findings Grounded in previous research and based on this study’s case findings, the authors have designed a model of analysis for relationship reactivation processes. Using the model on this study’s particular case, the authors show how the structural properties of network embeddedness and resource ties worked in favor of the process, whereas the social bonds and the lack of them led to mistrust that disturbed the negotiation and, hence, worked against the reactivation process. Originality/value This study makes a contribution to the field of relationship dynamics by exploring relationship reactivation processes. The designed model shows how reactivation can be understood as an interplay between structural properties and (re)building activities and contributes new knowledge on factors that affect this process.

show abstract

Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

Cited by 14 publications

References 75 publications

Nature of the metallization transition in solid hydrogen

Nature of the metallization transition in solid hydrogen

High-pressure effects on the benzene pre-crystallization metastable states

Friends or strangers? Attempts at reactivating buyer–supplier relationships

Contact Info

Product

Resources

About