Publications related to Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

Geometric integrators of the Schrödinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement but, unfortunately, is restricted to systems whose Hamiltonian ...

2019

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

Jiri Vanicek, Seonghoon Choi, Julien Roulet

Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In the first paper of this series ["Paper I," S. Choi and J. Vaníček, J. Chem. Phys. 150, 204112 (2019)], we presented numerical integrators of arbitra ...

2019

A Fourier-accelerated volume integral method for elastoplastic contact

Jean-François Molinari, Guillaume Anciaux, Lucas Henri Galilée Frérot

The contact of solids with rough surfaces plays a fundamental role in physical phenomena such as friction, wear, sealing, and thermal transfer. However, its simulation is a challenging problem due to surface asperities covering a wide range of length-scale ...

2019

Dynamical Low Rank approximation of PDEs with random parameters

Eleonora Musharbash

In this work, we focus on the Dynamical Low Rank (DLR) approximation of PDEs equations with random parameters. This can be interpreted as a reduced basis method, where the approximate solution is expanded in separable form over a set of few deterministic b ...

EPFL2017

Structure preserving model reduction of parametric Hamiltonian systems

Jan Sickmann Hesthaven, Babak Maboudi Afkham

While reduced-order models (ROMs) are popular for approximately solving large systems of differential equations, the stability of reduced models over long-time integration remains an open question. We present a greedy approach for ROM generation of paramet ...

2017

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

Fabio Nobile, Eleonora Musharbash

In this paper we propose a dynamical low-rank strategy for the approximation of second order wave equations with random parameters. The governing equation is rewritten in Hamiltonian form and the approximate solution is expanded over a set of

2S

dynamica ...

2017

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

Fabio Nobile, Eleonora Musharbash, Eva Vidlicková

In this paper we propose a dynamical low-rank strategy for the approximation of second order wave equations with random parameters. The governing equation is rewritten in Hamiltonian form and the approximate solution is expanded over a set of 2S dynamical ...

MATHICSE2017

The role of numerical integration in numerical homogenization

Assyr Abdulle

Finite elements methods (FEMs) with numerical integration play a central role in numerical homogenization methods for partial differential equations with multiple scales, as the effective data in a homogenization problem can only be recovered from a micros ...

2015

Pipelined Numerical Integration on Reduced Accuracy Architectures for Power System Transient Simulations

Maher Kayal, Georgios Lilis, Theodoros Kyriakidis, Guillaume Olivier Lanz

This work concerns a dedicated mixed-signal power system dynamic simulator. The equations that describe the behavior of a power system can be decoupled in a large linear system that is handled by the analog part of the hardware, and a set of differential e ...

IEEE2014

Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

Jiri Vanicek, Tomas Zimmermann

We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations where other criter ...

American Institute of Physics2012

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?

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Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

A Fourier-accelerated volume integral method for elastoplastic contact

Dynamical Low Rank approximation of PDEs with random parameters

Structure preserving model reduction of parametric Hamiltonian systems

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

The role of numerical integration in numerical homogenization

Pipelined Numerical Integration on Reduced Accuracy Architectures for Power System Transient Simulations

Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

A Fourier-accelerated volume integral method for elastoplastic contact

Pipelined Numerical Integration on Reduced Accuracy Architectures for Power System Transient Simulations

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

Structure preserving model reduction of parametric Hamiltonian systems

The role of numerical integration in numerical homogenization

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

Dynamical Low Rank approximation of PDEs with random parameters

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation