Zobrazeno 1 - 10
of 79
pro vyhledávání: '"Pártay, Livia B."'
In the current work we revisit the pair-potential recently proposed by Wang et al. (Phys. Chem. Chem. Phys. 10624, 22, 2020) as a well defined finite-range alternative to the widely used Lennard-Jones interaction model. The advantage of their propose
Externí odkaz:
http://arxiv.org/abs/2407.14688
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of density fu
Externí odkaz:
http://arxiv.org/abs/2404.13173
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling (NS) algor
Externí odkaz:
http://arxiv.org/abs/2308.08509
Publikováno v:
J. Chem. Phys. 158, 134704 (2023)
A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum, in particular nanoparticles. Across the range of tested properties, wh
Externí odkaz:
http://arxiv.org/abs/2301.11639
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram up to hig
Externí odkaz:
http://arxiv.org/abs/2208.09692
Autor:
Ashton, Greg, Bernstein, Noam, Buchner, Johannes, Chen, Xi, Csányi, Gábor, Fowlie, Andrew, Feroz, Farhan, Griffiths, Matthew, Handley, Will, Habeck, Michael, Higson, Edward, Hobson, Michael, Lasenby, Anthony, Parkinson, David, Pártay, Livia B., Pitkin, Matthew, Schneider, Doris, Speagle, Joshua S., South, Leah, Veitch, John, Wacker, Philipp, Wales, David J., Yallup, David
Publikováno v:
Nature Reviews Methods Primers volume 2, Article number: 39 (2022)
We review Skilling's nested sampling (NS) algorithm for Bayesian inference and more broadly multi-dimensional integration. After recapitulating the principles of NS, we survey developments in implementing efficient NS algorithms in practice in high-d
Externí odkaz:
http://arxiv.org/abs/2205.15570
Publikováno v:
Phys. Rev. Lett. 127, 015701 (2021)
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla[E. A. Jagla, Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed that the pha
Externí odkaz:
http://arxiv.org/abs/2103.03406
Autor:
Rosenbrock, Conrad W., Gubaev, Konstantin, Shapeev, Alexander V., Pártay, Livia B., Bernstein, Noam, Csányi, Gábor, Hart, Gus L. W.
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of interatomic dista
Externí odkaz:
http://arxiv.org/abs/1906.07816
Autor:
Chiang, Ying-Chih, Pártay, Livia B., Li, Guanglian, Cave-Ayland, Christopher, Samways, Marley L., Otto, Frank, Essex, Jonathan W.
Inspired by the recent development on calculating the free energy change via a relaxation process [Nat. Phys. 14, 842 (2018)], we investigate the role of heat released in an irreversible relaxation following a large perturbation. Utilizing a derivati
Externí odkaz:
http://arxiv.org/abs/1811.09707
In the present work we introduce a computational approach to the absolute rovibrational quantum partition function using the path-integral formalism of quantum mechanics in combination with the nested sampling technique. The numerical applicability o
Externí odkaz:
http://arxiv.org/abs/1804.05987