Local control theory in trajectory-based nonadiabatic dynamics

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Publications associées (31)

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Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

AMER CHEMICAL SOC2018

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The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Electronic Levels of Excess Electrons in Liquid Water

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We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

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Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

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Spin excitations and quantum criticality in the quasi-one-dimensional Ising-like ferromagnet CoCl2⋅2D2O in a transverse field

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We present experimental evidence for a quantum phase transition in the easy-axis S=3/2 anisotropic quasi-one-dimensional ferromagnet CoCl2⋅2D2O in a transverse field. Elastic neutron scattering shows that the magnetic order parameter vanishes at a transver ...

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Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

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Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...

Amer Inst Physics2017

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

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We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...

American Chemical Society2016

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Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...

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Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

Michele Ceriotti, Piero Gasparotto, Mariana Rossi Carvalho

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

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Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

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CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by ...

Amer Chemical Soc2015

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, b ...

Amer Chemical Soc2015

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