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Light-tunable charge density wave orders in MoTe2 and WTe2 single layers
Giovanni Marini, Matteo Calandra
By using constrained density functional theory modeling, we demonstrate that ultrafast optical pumping unveils hidden charge orders in group VI monolayer transition metal ditelluri…
Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory
Giovanni Marini, Matteo Calandra
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an exc…
The Stochastic Self-Consistent Harmonic Approximation: Calculating Vibrational Properties of Materials with Full Quantum and Anharmonic Effects
Lorenzo Monacelli, Raffaello Bianco, Marco Cherubini +3
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the ma…