Concept

Coupled cluster

Related publications (75)

Universal bond correlation function for two-dimensional polymer rings

The bond orientational correlation function (BCF) of a semiflexible ring polymer on a flat surface is studied theoretically. For a stiff chain, we give an exact analytic form of BCF with perturbation calculations. For a chain sufficiently longer than its p ...

EDP Sciences2010

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT plus U approach

Nicola Marzari

We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main ...

2010

Low-Resolution Ambient Awareness Tools for Educational Support

Pierre Dillenbourg, Frédéric Kaplan, Hamed Seiied Alavi, Khaled Bachour

We examine an approach in technology-enhanced learning that avoids deviation from existing pedagogical practices as these are often reluctant to change. This is accomplished by designing technology to augment learning activities that are already in common ...

2010

Efficient evaluation of the accuracy of molecular quantum dynamics on an approximate analytical or interpolated ab initio potential energy surface

Jiri Vanicek, Tomas Zimmermann, Julien Ruppen

Ab initio electronic structure methods have reached a satisfactory accuracy for the calculation of static properties, but remain too expensive for quantum dynamical calculations. Recently, an efficient semiclassical method was proposed to evaluate the accu ...

Wiley-Blackwell2010

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...

2009

State-selective spectroscopy of water up to its first dissociation limit

Thomas Rizzo, Pavlo Maksyutenko, Maxim Grechko

A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladd ...

2009

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

Enrico Marko Tapavicza

Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...

EPFL2008

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO(+)

Nicola Marzari

We present a detailed analysis of the addition-elimination reaction pathways for the gas-phase conversion of molecular hydrogen and methane on FeO(+) to water and methanol, respectively, using first-principles calculations. These two reactions represent pa ...

2008

CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine

Majed Chergui, Ursula Röthlisberger

Very large mol. systems can be calcd. with the so called CNDOL approx. Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term na ...

2007

Molecular Properties Determined from Relaxation of Long-Lived Spin States

Geoffrey Bodenhausen, Paul Romeo Vasos, Riddhiman Sarkar, Puneet Ahuja

The populations of long-lived spin states, in particular, populations of singlet states that are comprised of antisymmetric combinations of product states, ∣αIβS⟩−∣βIαS⟩, are characterized by very long lifetimes because the dipole-dipole interaction betwee ...

2007

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