Search Results - "Sauceda, Huziel E"

Towards exact molecular dynamics simulations with machine-learned force fields by Chmiela, Stefan, Sauceda, Huziel E., Müller, Klaus-Robert, Tkatchenko, Alexandre

“…Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and…”
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SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects by Unke, Oliver T., Chmiela, Stefan, Gastegger, Michael, Schütt, Kristof T., Sauceda, Huziel E., Müller, Klaus-Robert

“…Machine-learned force fields combine the accuracy of ab initio methods with the efficiency of conventional force fields. However, current machine-learned force…”
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Machine learning of accurate energy-conserving molecular force fields by Chmiela, Stefan, Tkatchenko, Alexandre, Sauceda, Huziel E, Poltavsky, Igor, Schütt, Kristof T, Müller, Klaus-Robert

“…Using conservation of energy-a fundamental property of closed classical and quantum mechanical systems-we develop an efficient gradient-domain machine learning…”
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BIGDML—Towards accurate quantum machine learning force fields for materials by Sauceda, Huziel E., Gálvez-González, Luis E., Chmiela, Stefan, Paz-Borbón, Lauro Oliver, Müller, Klaus-Robert, Tkatchenko, Alexandre

“…Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof…”
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Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature by Sauceda, Huziel E., Vassilev-Galindo, Valentin, Chmiela, Stefan, Müller, Klaus-Robert, Tkatchenko, Alexandre

“…Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the…”
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Mechanical Vibrations of Atomically Defined Metal Clusters: From Nano- to Molecular-Size Oscillators by Maioli, Paolo, Stoll, Tatjana, Sauceda, Huziel E, Valencia, Israel, Demessence, Aude, Bertorelle, Franck, Crut, Aurélien, Vallée, Fabrice, Garzón, Ignacio L, Cerullo, Giulio, Del Fatti, Natalia

“…Acoustic vibrations of small nanoparticles are still ruled by continuum mechanics laws down to diameters of a few nanometers. The elastic behavior at lower…”
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Intercavity polariton slows down dynamics in strongly coupled cavities by García Jomaso, Yesenia A., Vargas, Brenda, Domínguez, David Ley, Armenta-Rico, Román J., Sauceda, Huziel E., Ordoñez-Romero, César L., Lara-García, Hugo A., Camacho-Guardian, Arturo, Pirruccio, Giuseppe

“…Band engineering stands as an efficient route to induce strongly correlated quantum many-body phenomena. Besides inspiring analogies among diverse physical…”
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Size and Shape Dependence of the Vibrational Spectrum and Low-Temperature Specific Heat of Au Nanoparticles by Sauceda, Huziel E, Salazar, Fernando, Pérez, Luis A, Garzón, Ignacio L

“…The vibrational spectra of metal nanoparticles are a signature of their structures and determine the low-temperature behavior of their thermal properties. In…”
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On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes by Pedroza-Montero, Jesús N., Garzón, Ignacio L., Sauceda, Huziel E.

“…The study of nanostructures’ vibrational properties is at the core of nanoscience research. They are known to represent a fingerprint of the system as well as…”
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Machine Learning Force Fields by Unke, Oliver T, Chmiela, Stefan, Sauceda, Huziel E, Gastegger, Michael, Poltavsky, Igor, Schütt, Kristof T, Tkatchenko, Alexandre, Müller, Klaus-Robert

“…In recent years, the use of machine learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational…”
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sGDML: Constructing accurate and data efficient molecular force fields using machine learning by Chmiela, Stefan, Sauceda, Huziel E., Poltavsky, Igor, Müller, Klaus-Robert, Tkatchenko, Alexandre

“…We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully…”
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Vibrational Spectrum, Caloric Curve, Low-Temperature Heat Capacity, and Debye Temperature of Sodium Clusters: The Na139 + Case by Sauceda, Huziel E., Pelayo, J. Jesús, Salazar, Fernando, Pérez, Luis A., Garzón, Ignacio L.

“…The vibrational properties of atomic clusters are a fingerprint of their structures and can be used to investigate their thermodynamic behavior at low…”
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Structural Determination of Metal Nanoparticles from their Vibrational (Phonon) Density of States by Sauceda, Huziel E, Garzón, Ignacio L

“…The vibrational (phonon) density of states of metal nanoparticles with size between 2 and 6 nm can be measured using nuclear resonant inelastic X-ray or…”
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Accurate global machine learning force fields for molecules with hundreds of atoms by Chmiela, Stefan, Vassilev-Galindo, Valentin, Unke, Oliver T, Kabylda, Adil, Sauceda, Huziel E, Tkatchenko, Alexandre, Müller, Klaus-Robert

“…Global machine learning force fields, with the capacity to capture collective interactions in molecular systems, now scale up to a few dozen atoms due to…”
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Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Bidirectional Long Short-Term Memory Networks by Wang, Bipeng, Winkler, Ludwig, Wu, Yifan, Müller, Klaus-Robert, Sauceda, Huziel E., Prezhdo, Oleg V.

“…Essential for understanding far-from-equilibrium processes, nonadiabatic (NA) molecular dynamics (MD) requires expensive calculations of the excitation…”
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Size evolution of characteristic acoustic oscillations of fullerenes and its connection to continuum elasticity theory by Pedroza-Montero, Jesús N., Garzón, Ignacio L., Sauceda, Huziel E.

“…We performed a theoretical investigation, based on density functional theory, on the vibrational properties of fullerenes and its dependence with size ( 20 →…”
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High-fidelity molecular dynamics trajectory reconstruction with bi-directional neural networks by Winkler, Ludwig, Müller, Klaus-Robert, Sauceda, Huziel E

“…Abstract Molecular dynamics (MD) simulations are a cornerstone in science, enabling the investigation of a system’s thermodynamics all the way to analyzing…”
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Vibrational Properties of Metal Nanoparticles: Atomistic Simulation and Comparison with Time-Resolved Investigation by Sauceda, Huziel E, Mongin, Denis, Maioli, Paolo, Crut, Aurélien, Pellarin, Michel, Del Fatti, Natalia, Vallée, Fabrice, Garzón, Ignacio L

“…Knowledge of the vibrational spectrum of metal clusters and nanoparticles is of fundamental interest since it is a signature of their morphology, and it can be…”
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Vibrational Spectrum, Caloric Curve, Low-Temperature Heat Capacity, and Debye Temperature of Sodium Clusters: The Na 139 + Case by Sauceda, Huziel E., Pelayo, J. Jesús, Salazar, Fernando, Pérez, Luis A., Garzón, Ignacio L.

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On the forbidden graphene's ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes by Pedroza-Montero, Jesús N, Garzón, Ignacio L, Sauceda, Huziel E

“…The study of nanostructures' vibrational properties is at the core of nanoscience research, they are known to represent a fingerprint of the system as well as…”
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