Concept
Potential energy
Related publications (520)
Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
Alfredo Pasquarello, Stefano Falletta
Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...
Aip Publishing2024Excited State-Specific CASSCF Theory for the Torsion of Ethylene
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...
Amer Chemical Soc2024High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature
Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
EPFL2024Mean-field transport equations and energy theorem for plasma edge turbulent transport
This paper establishes a mean-field equation set and an energy theorem to provide a theoretical basis in view of the development of self-consistent, physics-based turbulent transport models for mean-field transport codes. A rigorous averaging procedure ide ...
Cambridge Univ Press2024Solvation Free Energies from Machine Learning Molecular Dynamics
Nicola Marzari, Nicéphore Arthur François Bonnet
The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...
Amer Chemical Soc2024Benign termination of runaway electron beams on ASDEX Upgrade and TCV
Basil Duval, Stefano Coda, Joan Decker, Umar Sheikh, Claudia Colandrea, Luke Simons, Jean Arthur Cazabonne, Bernhard Sieglin, Gergely Papp
This paper discusses the development of a benign termination scenario for runaway electron (RE) beams on ASDEX Upgrade and TCV. A systematic study revealed that a low electron density (n e) companion plasma was required to achieve a large MHD instability, ...
Bristol2024Second harmonic scattering of nanoparticles: A journey into the electrical double layer
In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...
EPFL2024Applications of the thawed Gaussian approximation to electronic spectroscopy.
The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...
EPFL2024Piezoelectric Properties of BiFeO3 Exposed to High Temperatures
Dragan Damjanovic, Xiaolong Li
BiFeO3 is a ferroelectric with a Curie temperature of 830 C-degrees, however, its piezoelectric performance at high temperature remains unclear. The current work reveals a disappearance/recovery of piezoelectricity in BiFeO3 at elevated temperature and upo ...
Weinheim2024High-order accurate well-balanced energy stable adaptive moving mesh finite difference schemes for the shallow water equations with non-flat bottom topography
This paper proposes high-order accurate well-balanced (WB) energy stable (ES) adaptive moving mesh finite difference schemes for the shallow water equations (SWEs) with non flat bottom topography. To enable the construction of the ES schemes on moving mesh ...
ACADEMIC PRESS INC ELSEVIER SCIENCE2023