scholarly journals Accelerating atomistic simulations with piecewise machine-learned ab Initio potentials at a classical force field-like cost

2021 ◽  
Author(s):  
Yaolong Zhang ◽  
Ce Hu ◽  
Bin Jiang
Keyword(s):  
Neural Networks ◽  
Force Field ◽  
Ab Initio ◽  
Atomistic Simulations ◽  
Embedded Atom ◽  
Switching Functions ◽  
Ab Initio Potentials

Combining piecewise switching functions with embedded atom neural networks to accelerate atomistic simulations with ab initio accuracy.

Diffusion properties of tungsten from atomistic simulations with ab initio potentials

2001 ◽  
Vol 539 (1-3) ◽  
pp. 191-197 ◽  
Author(s):  
K.C. Mundim ◽  
L.A.C. Malbouisson ◽  
S. Dorfman ◽  
D. Fuks ◽  
J. Van Humbeeck ◽  
...  
Keyword(s):  
Ab Initio ◽  
Atomistic Simulations ◽  
Ab Initio Potentials ◽  
Diffusion Properties

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

scholarly journals Ab initio solution of the many-electron Schrödinger equation with deep neural networks

2020 ◽  
Vol 2 (3) ◽  
Author(s):  
David Pfau ◽  
James S. Spencer ◽  
Alexander G. D. G. Matthews ◽  
W. M. C. Foulkes
Keyword(s):  
Neural Networks ◽  
Schrödinger Equation ◽  
Ab Initio ◽  
Schrodinger Equation ◽  
Deep Neural Networks ◽  
The Many

Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

1989 ◽  
Vol 130 (1-3) ◽  
pp. 451-456 ◽  
Author(s):  
Javier Fernandez Sanz ◽  
Antonio Marquez ◽  
Claude Pouchan
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Harmonic Force ◽  
Ir Intensities

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model
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