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- Albert P Bartók, Mike C. Payne, Risi Kondor, Gábor Csányi
- Physical review letters
- 2010

We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical… (More)

- Lívia B. Pártay, Albert P Bartók, Gábor Csányi
- The journal of physical chemistry. B
- 2010

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian… (More)

- Sandip De, Albert P Bartók, Gábor Csányi, Michele Ceriotti
- Physical chemistry chemical physics : PCCP
- 2016

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex… (More)

- Dario Alfè, Albert P Bartók, Gottfried S. Csanyi, M. J. Gillan
- The Journal of chemical physics
- 2013

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64… (More)

- Albert P Bartók, Sandip De, +4 authors Michele Ceriotti
- Science advances
- 2017

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modeling, underpinning our understanding of chemical and materials properties and transformations. We show… (More)

- Lívia B. Pártay, Albert P Bartók, Gábor Csányi
- Physical review. E, Statistical, nonlinear, and…
- 2014

The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase… (More)

- Gerardo Andrés Cisneros, Kjartan Thor Wikfeldt, +7 authors Francesco Paesani
- Chemical reviews
- 2016

Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across… (More)

- M. J. Gillan, Dario Alfè, Albert P Bartók, Gottfried S. Csanyi
- The Journal of chemical physics
- 2013

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has… (More)

- András Baranyai, Albert P Bartók, Ariel A Chialvo
- The Journal of chemical physics
- 2006

We analyzed the ability of variants of the SPC/E and TIP4P types of water models to describe the temperature dependence of their second virial coefficients, liquid-vapor phase envelopes, and… (More)

- Pál Jedlovszky, Lívia B. Pártay, +4 authors Renzo Vallauri
- The Journal of chemical physics
- 2008

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density… (More)