203 citations · 278 across the 25 of their papers we have counts for
10 papers · 1 filter
Quantum theory of nonlinear phononics
Francesco Libbi, Boris Kozinsky
The recent capability to use THz pulses to control the nuclear quantum degrees of freedom in crystals has opened promising avenues for the advanced manipulation of material propert…
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
Stefano Falletta, Jennifer Coulter, Joel B. Varley +4
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neut…
Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices
Taufeq Mohammed Razakh, Thomas Linker, Ye Luo +12
Light-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electro…
Coupled reaction and diffusion governing interface evolution in solid-state batteries
Jingxuan Ding, Laura Zichi, Matteo Carli +4
Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid…
Laser-driven ferroelectricity in via quantum fluctuation quenching
Francesco Libbi, Lorenzo Monacelli, Boris Kozinsky
Similar to other perovskites in its family, exhibits a significant softening of the ferroelectric mode with decreasing temperature, a behavior that typically h…
High-performance training and inference for deep equivariant interatomic potentials
Chuin Wei Tan, Marc L. Descoteaux, Mit Kotak +11
Machine learning interatomic potentials, particularly those based on deep equivariant neural networks, have demonstrated state-of-the-art accuracy and computational efficiency in a…
Exploring Charge Density Waves in two-dimensional NbSe2 with Machine Learning
Norma Rivano, Francesco Libbi, Chuin Wei Tan +8
Niobium diselenide (NbSe) has garnered significant attention due to the coexistence of superconductivity and charge density waves (CDWs) down to the monolayer limit. However, r…
Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
Menghang Wang, Jingxuan Ding, Grace Xiong +8
In solid acid electrolytes CsHPO and CsHSO, the origin of fast proton conduction has long been debated, attributed either to local proton hopping or to polyanion rotati…
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…
Incongruent Melting and Phase Diagram of SiC from Machine Learning Molecular Dynamics
Yu Xie, Menghang Wang, Senja Ramakers +2
Silicon carbide (SiC) is an important technological material, but its high-temperature phase diagram has remained unclear due to conflicting experimental results about congruent ve…