Flaviu Cipcigan

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Research Staff Member
Impact Science, Future of Climate

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More information: flaviu.xyz | notes.flaviu.xyz

2019

Electronic coarse graining: Predictive atomistic modeling of condensed matter
Flaviu Cipcigan, Jason Crain, Vlad Sokhan, Glenn Martyna
Reviews of Modern Physics 91(2), 025003, American Physical Society, 2019
Abstract

Atoms and molecules adapt to their environment through a rich hierarchy of electronic responses. These include dipolar many-body polarization contributions arising in the classical limit, many-body polarization beyond dipole order, as well as pair and many-body dispersion interactions and cross interactions at all orders arising from multipolar quantum fluctuations. Such fundamental phenomena give rise to emergent behavior across the physical and life sciences. However, their incorporation in simulations of large complex systems faces significant challenges as these are intrinsically many-body phenomena. Here the impetus for and development of a new class of molecular model employing embedded quantum Drude oscillators (QDO) as a coarse-grained but complete representation of electronic responses at long range within Gaussian statistics is given. The resulting level of completeness in physical description enables isolated molecule properties to define model parameters, thereby eliminating fitting to condensed phase data. This provides a physical and intuitive basis for predictive, next-generation simulation wherein all long-range diagrams emerge naturally from the model permitting the study of complex systems in novel environments. The model is derived from a many-body Hamiltonian and would afford no advantage without an O(N) scaling, strong coupling solution to avoid artificial truncation from perturbation theory and associated multipolar expansions which is possible due to the model's Gaussian structure. A scalar field theory and path integral form of the QDO Hamiltonian cast in such a way as to generate a strong coupling solution to the coarse-grained electronic structure are presented. Forces can be generated on the fly using modern adiabatic molecular dynamics methods with linear computational complexity. Thus, the approach is applicable to large condensed phase systems at finite temperature and pressure. Example applications and future perspectives are presented for key physical systems such as the phase diagram of water from ice to the supercritical regime.

2018

Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
Cipcigan, Flaviu and Carrieri, Anna Paola and Pyzer-Knapp, Edward O and Krishna, Ritesh and Hsiao, Ya-Wen and Winn, Martyn and Ryadnov, Maxim G and Edge, Colin and Martyna, Glenn and Crain, Jason
The Journal of Chemical Physics 148(24), 241744, AIP Publishing, 2018
Abstract

Structure and hydrogen bonding at the limits of liquid water stability
Flaviu Cipcigan, Vlad Sokhan, Glenn Martyna, Jason Crain
Scientific Reports 8(1), Springer Nature, 2018

2017

High-response piezoelectricity modeled quantitatively near a phase boundary
Dennis M Newns, Marcelo A Kuroda, Flaviu S Cipcigan, Jason Crain, Glenn J Martyna
Applied Physics Letters 110(2), 022904, AIP Publishing, 2017

2016

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed
F Cipcigan, VP Sokhan, J Crain, GJ Martyna
Journal of Computational Physics326, 222--233, 2016

2015

Molecular-scale remnants of the liquid-gas transition in supercritical polar fluids
VP Sokhan, A Jones, FS Cipcigan, J Crain, GJ Martyna
Physical Review Letters 115(11), 117801, American Physical Society, 2015

Hydrogen bonding and molecular orientation at the liquid--vapour interface of water
FS Cipcigan, VP Sokhan, AP Jones, J Crain, GJ Martyna
Physical Chemistry Chemical Physics 17(14), 8660--8669, 2015

Signature properties of water: Their molecular electronic origins
Vlad P Sokhan, Andrew P Jones, Flaviu S Cipcigan, Jason Crain, Glenn J Martyna
Proceedings of the National Academy of Sciences 112(20), 6341--6346, 2015

2013

Electronically coarse-grained model for water
A Jones, F Cipcigan, VP Sokhan, J Crain, GJ Martyna
Physical Review Letters 110(22), 227801, American Physical Society, 2013

Electronically coarse-grained molecular dynamics using quantum Drude oscillators
AP Jones, J Crain, FS Cipcigan, VP Sokhan, M Modani, GJ Martyna
Molecular Physics 111(22-23), 3465--3477, 2013

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