Zobrazeno 1 - 10
of 620
pro vyhledávání: '"Car, Roberto"'
We report an extensive molecular dynamics study of ab-initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional t
Externí odkaz:
http://arxiv.org/abs/2410.06414
The structural, dielectric, and thermodynamic properties of the hydrogen-bonded ferroelectric crystal potassium dihydrogen phosphate ($\mathbf{KH_2PO_4}$), KDP for short, differ significantly from those of DKDP ($\mathbf{KD_2PO_4}$). It is well estab
Externí odkaz:
http://arxiv.org/abs/2404.08125
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing framework an
Externí odkaz:
http://arxiv.org/abs/2404.04370
Autor:
Zhang, Chunyi, Andrade, Marcos Calegari, Goldsmith, Zachary K., Raman, Abhinav S., Li, Yifan, Piaggi, Pablo, Wu, Xifan, Car, Roberto, Selloni, Annabella
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory and experi
Externí odkaz:
http://arxiv.org/abs/2404.00167
Autor:
Cherubini, Marco, Monacelli, Lorenzo, Yang, Bingjia, Car, Roberto, Casula, Michele, Mauri, Francesco
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII (with asy
Externí odkaz:
http://arxiv.org/abs/2403.09238
Publikováno v:
J. Chem. Phys. 159, 114502 (2023)
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a chiral fou
Externí odkaz:
http://arxiv.org/abs/2306.06746
Autor:
Piaggi, Pablo M., Selloni, Annabella, Panagiotopoulos, Athanassios Z., Car, Roberto, Debenedetti, Pablo G.
Publikováno v:
Faraday Discuss., 2024, Advance Article
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign particles
Externí odkaz:
http://arxiv.org/abs/2305.10255
Measuring the thermal conductivity ($\kappa$) of water at extreme conditions is a challenging task and few experimental data are available. We predict $\kappa$ for temperatures and pressures relevant to the conditions of the Earth mantle, between 1,0
Externí odkaz:
http://arxiv.org/abs/2305.05047
Autor:
Zeng, Jinzhe, Zhang, Duo, Lu, Denghui, Mo, Pinghui, Li, Zeyu, Chen, Yixiao, Rynik, Marián, Huang, Li'ang, Li, Ziyao, Shi, Shaochen, Wang, Yingze, Ye, Haotian, Tuo, Ping, Yang, Jiabin, Ding, Ye, Li, Yifan, Tisi, Davide, Zeng, Qiyu, Bao, Han, Xia, Yu, Huang, Jiameng, Muraoka, Koki, Wang, Yibo, Chang, Junhan, Yuan, Fengbo, Bore, Sigbjørn Løland, Cai, Chun, Lin, Yinnian, Wang, Bo, Xu, Jiayan, Zhu, Jia-Xin, Luo, Chenxing, Zhang, Yuzhi, Goodall, Rhys E. A., Liang, Wenshuo, Singh, Anurag Kumar, Yao, Sikai, Zhang, Jingchao, Wentzcovitch, Renata, Han, Jiequn, Liu, Jie, Jia, Weile, York, Darrin M., E, Weinan, Car, Roberto, Zhang, Linfeng, Wang, Han
Publikováno v:
J. Chem. Phys. 159, 054801 (2023)
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the f
Externí odkaz:
http://arxiv.org/abs/2304.09409
Publikováno v:
J. Chem. Phys. 159, 054502 (2023)
The possible existence of a liquid-liquid critical point in deeply supercooled water has been a subject of debate in part due to the challenges associated with providing definitive experimental evidence. Pioneering work by Mishima and Stanley [Nature
Externí odkaz:
http://arxiv.org/abs/2302.08540