Laboratoire de chimie physique théorique

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Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

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

Bond-selective and surface-site-specific dissociation of methane on platinum

Ana Gutiérrez González

I present a molecular beam study of methane dissociation on differ-ent surface sites of several platinum single crystal surfaces (Pt(111), Pt(211), Pt(210), Pt(110)-(2x1)). The experiments were performed in a molecular beam/surface-science apparatus that c ...

EPFL2019

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

Jiri Vanicek, Tomislav Begusic, Julien Roulet

We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab initio evaluation ...

AMER INST PHYSICS2018

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

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Konstantin Karandashev

Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...

EPFL2018

Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats

Venkat Kapil

With an increase of computational capabilities, ab initio molecular dynamics becomes the natural choice for exploring the nuclear dynamics of solids. As based on classical mechanics, the validity of this approach is, in-principle, limited to the high-T reg ...

IOP PUBLISHING LTD2018

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Ursula Röthlisberger, Jiri Vanicek, Swarnendu Bhattacharyya, Sergey Antipov

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quant ...

2017

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

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 ...

EPFL2017

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

Sara Bonella, Guillaume André Jean Fraux

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

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