Zobrazeno 1 - 10
of 13 835
pro vyhledávání: '"A. Car"'
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
As robotic systems become increasingly integrated into complex real-world environments, there is a growing need for approaches that enable robots to understand and act upon natural language instructions without relying on extensive pre-programmed kno
Externí odkaz:
http://arxiv.org/abs/2409.11580
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
Manipulating deformable objects remains a challenge within robotics due to the difficulties of state estimation, long-horizon planning, and predicting how the object will deform given an interaction. These challenges are the most pronounced with 3D d
Externí odkaz:
http://arxiv.org/abs/2403.10401
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
Human evaluation plays a crucial role in Natural Language Processing (NLP) as it assesses the quality and relevance of developed systems, thereby facilitating their enhancement. However, the absence of widely accepted human evaluation metrics in NLP
Externí odkaz:
http://arxiv.org/abs/2310.01917
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
Non-communicable diseases (NCDs) are a leading cause of global deaths, necessitating a focus on primary prevention and lifestyle behavior change. Health coaching, coupled with Question Answering (QA) systems, has the potential to transform preventive
Externí odkaz:
http://arxiv.org/abs/2305.19707