Publication

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence

Related publications (31)

Physics of optically driven nanojunctions

Recent years have seen spectacular developments in the domain of nano-optics. Alongside the well-known techniques of super-resolution microscopy progress in nanofabrication has enabled important improvements in the fields of optical imaging and spectros ...

EPFL2020

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

Michele Ceriotti, Venkat Kapil

Imaginary time path-integral (PI) simulations that account for nuclear quantum effects (NQE) beyond the harmonic approximation are increasingly employed together with modern electronic-structure calculations. Existing PI methods are applicable to molecules ...

AMER CHEMICAL SOC2020

Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge

Cédric Weber, Edward Baxter Linscott

The hemocyanin protein binds and transports molecular oxygen via two copper atoms at its core. The singlet state of the Cu2O2 core is thought to be stabilised by a superexchange pathway, but detailed in situ computational analysis is complicated by the mul ...

NATURE PUBLISHING GROUP2020

Numerical investigations of 3D CFTs using conformal bootstrap methods

Marten Jan Reehorst

Conformal field theories (CFTs) play a very significant role in modern physics, appearing in such diverse fields as particle physics, condensed matter and statistical physics and in quantum gravity both as the string worldsheet theory and through the AdS/C ...

EPFL2020

Two-Tone Optomechanical Instability and Its Fundamental Implications for Backaction-Evading Measurements

Tobias Kippenberg, Liu Qiu, Itay Shomroni, Amir Youssefi

While quantum mechanics imposes a fundamental limit on the precision of interferometric measurementsof mechanical motion due to measurement backaction, the nonlinear nature of the coupling also leads toparametric instabilities that place practical limits o ...

American Physical Society2019

DMRG investigation of constrained models: from quantum dimer and quantum loop ladders to hard-boson and Fibonacci anyon chains

Frédéric Mila, Natalia Chepiga

Motivated by the presence of Ising transitions that take place entirely in the singlet sector of frustrated spin-1/2 ladders and spin-1 chains, we study two types of effective dimer models on ladders, a quantum dimer model and a quantum loop model. Buildin ...

2019

Flux Tube S-Matrix Bootstrap

João Miguel Augusto Penedones Fernandes, Aditya Hebbar, Andrea Guerrieri

We bootstrap the S matrix of massless particles in unitary, relativistic two dimensional quantum field theories. We find that the low energy expansion of such S matrices is strongly constrained by the existence of a UV completion. In the context of flux tu ...

2019

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Venkat Kapil

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

2019

Optical backaction-evading measurement of a mechanical oscillator

Tobias Kippenberg, Liu Qiu, Itay Shomroni

Quantum mechanics imposes a limit on the precision of a continuous position measurement of a harmonic oscillator, due to backaction arising from quantum fluctuations in the measurement field. This standard quantum limit can be surpassed by monitoring only ...

Springer2019

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Christoph Leopold Talirz

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

AMER PHYSICAL SOC2019

Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy

Oleg Boyarkine, Vladimir Kopysov, Aleksandr Pereverzev, Robert Benny Gerber

The intrinsic structure of an opioid peptide [Ala2, Leu5]-leucine enkephalin (ALE) has been investigated using first-principles based vibrational self-consistent field (VSCF) theory and cold ion spectroscopy. IR-UV double resonance spectroscopy revealed th ...

2018