Abstracts of the TCTC 2014
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Contributor's name
Affiliation
Title
Summary
[1] Popelier, P. L. A.; Brémond, É. A. G. Int.J.Quant.Chem. 2009, 109, 2542.
High accuracy methods /Relativistic corrections
Debashis Mukherjee
Affiliation
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Seiichiro Ten-no
Affiliation
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Tron Saue
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Toru Shiozaki
Affiliation
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Density functional theory
Guanhua Chan
Affiliation
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John Perdew
Affiliation
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Adrienn Ruzsinszky
Affiliation
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Xin Xu
Affiliation
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Weitao Yang
Duke University, USA
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Thomas Frauenheim
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Mario Piris
Affiliation
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Frontiers in computation
Robert Harrison and W. Scott Thornton
Institute for Advanced Computational Science, Stony Brook University
Evaluation of the GW method for applications in chemistry
The GW method is one of a hierarchy of many-body methods that forms an
analogue in the theory of solid-state-systems to coupled-cluster family of methods,though it is of necessity based upon the Green’s function rather than the wave
function. We examine the formulation and implementation of the GW and relatedmethods and evaluate their performance in comparison to standard quantum
chemical approaches.
Roland Lindh
Uppsala University
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Summary
Peter Taylor
University of Melbourne, Australia
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Summary
Kazuo Kitaura
Kobe University, Kobe Japan
The Fragment Molecular Orbital Method and Its Applications to Very Large Molecules
The fragment molecular orbital (FMO) method[1] is an approximate ab initio MO computational method for vary large molecules such as proteins. In the method a molecule is divided into fragments and ab initio MO calculations are performed on the fragments, their dimers and optionally trimers to obtain the total energy and other properties of the whole molecule. The method reproduces regular ab initio properties with good accuracy. Various FMO-based correlation methods have been developed including density functional theory (DFT), 2nd order Møller-Plesset perturbation theory (MP2), coupled cluster theory (CC), and MCSCF. Polarizable continuum model (PCM) was interfaced with FMO, allowing one to treat solvent effects of real size proteins. Recently, the analytical energy gradients and the second derivatives have been developed. In this presentation, I will talk about the FMO method and its applications to biomolecules.
[1] “The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems”, Dmitri.G..Fedorov, Kazuo Kitaura, Eds., CRC press, Boca Raton, 2009.
Takahito Nakajima
RIKEN Advanced Institute for Computational Science, Kobe, Japan
NTChem Program Package
An atomic- and molecular-level understanding of drug actions and the mechanisms of a variety of chemical reactions will provide insight for developing new drugs and materials. Although a number of diverse experimental methods have been developed, it still remains difficult to investigate the state of complex molecules and to follow chemical reactions in detail. Therefore, a theoretical molecular science that can predict the properties and functions of matter at the atomic and molecular levels by means of molecular theoretical calculations is keenly awaited as a replacement for experiment. Theoretical molecular science has recently made great strides due to progress in molecular theory and computer development. However, it is still unsatisfactory for practical applications. Consequently, our main goal is to realize an updated theoretical molecular science by developing a molecular theory and calculation methods to handle large complex molecules with high precision under a variety of conditions. To achieve our aim, we have so far developed several methods of calculation. Examples include a way for resolving a significant problem facing conventional methods of calculation, in which the calculation volume increases dramatically when dealing with larger molecules; a way for improving the precision of calculations in molecular simulations; and a way for high-precision calculation of the properties of molecules containing heavy atoms such as metal atoms. We have integrated these calculation methods into a software package named NTChem that we are developing, which can run on the K computer and which contains a variety of high-performance calculation methods and functions. By selecting and combining appropriate methods, researchers can perform calculations suitable for their purpose. For example, it is possible to obtain a rough prediction of the properties of a molecule in a short period of time, or obtain a precise prediction by selecting a longer simulation. In addition, NTChem is designed for high performance on a computer with many compute nodes (high concurrency), and so it makes optimum use of the K computer’s processing power. In this talk, I will introduce the current and future projects for the NTChem software.
Reducing complexity
Garnet Chan
Princeton University, USA
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Thomas Miller
Caltech, USA
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Dominika Zgid
University of Michigan, USA
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Gustavo Scuseria
Rice University, USA
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George Booth
Affiliation
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Theoretical spectroscopy / Magnetism
Jeppe Olsen
Affiliation
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Daniel Crawford
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Trygve Helgaker
Affiliation
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Summary
Dynamics
Florent Calvo
University of Lyon, France
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Fabien Gatti
Université de Montpelier 2, France
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Aaron Kelly
Stanford University, USA
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Benjamin Lasorne
Imeperial College, UK
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Troy Van Voorhis
Massachusetts Institute of Technology
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Computational biochemistry / Solvation
Aurelien de la Lande
Paris-Sud University, France
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Lars Pettersson
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Ursula Roethlisberger
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Andres Cisneros
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Yingkai Zhang
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Guillaume Lamoureux
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Material science/ Catalysis
Michel A. Van Hove
Institute of Computational and Theoretical Studies & Department of Physics, Hong Kong Baptist University, Hong Kong SAR, China
Rotor molecules as machines
Molecular machines are gaining increasing interest, especially from a biological perspective. They promise to create and control mechanical motion at length scales down to the nanometer. Some molecular machines cause reciprocal motion, as in muscles and switches, while others cause rotational motion, as in flagellae: we focus here on rotor molecules.
Nature developed a variety of molecular machines to create and control motion. These natural machines tend to be complex and robust, due to the need to operate reliably for long times in variable biological environments.
In the last few decades, scientists have synthesized a wide range of new, relatively simpler molecular machines and learned to control and observe some of their important motions, mostly in solution. Increasingly, molecular motors have also been investigated at solid surfaces, allowing the use of surface science techniques for studying monolayers of well-oriented molecules. Nanoscience techniques have added further possibilities.
We shall discuss basic issues of the operation of molecular motors, including energy conversion steps, continuous energy supply, the role of thermal energy, intentional start and stop of motion, and unidirectionality of motion. Without intentional control of these aspects, motors create random motion and are largely useless.
This work was supported by grants from the Hong Kong Baptist University Strategic Development Fund, the Hong Kong RGC, the NBRPC and the NSFC, and by HKBU’s High Performance Cluster Computing Centre, which receives funding from the Hong Kong RGC, UGC and HKBU.
RuiQin Zhang
CiteU HongKong
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Summary
Alexis Markovits
Université Pierre et Marie Curie
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Summary
Monica Calatayud
Univesité Pierre et Marie Curie
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Summary
Javier Fdez. Sanz
Universidad de Sevilla, Spain
Mechanism of the Water-Gas Shift Reaction: Insights from First Principles Calculations
The traditional approach to the optimization of metal/oxide catalysts has focused on the properties of the metal and the selection of the proper oxide for its dispersion. The importance of metal–oxide interfaces has long been recognized, but the molecular determination of their properties and role is only now emerging. In this talk we focus on the water gas shift reaction, WGSR, a chemical process that allows for obtaining clean molecular hydrogen: CO+H2O → CO2+H2. Bulk like phases or extended surfaces of coinage metals show low catalytic activity that improves when supported on a metal-oxide. Several reaction mechanisms have been proposed. In the redox mechanism, CO reacts with oxygen derived from the dissociation of H2O. In the associative process, the formation of a carboxyl intermediate must precede the production of H2 and CO2. The mechanism involves several steps that can take place at different sites of the catalyst: the metal, the support or the interface. Besides the dispersion effect, the role of the support is to increase the interaction with water and facilitate its dissociation. DF calculations show that supported CeOX nanoparticles are highly efficient in water splitting. Furthermore The M/CeOx /TiO2 (110) surfaces display outstanding activity for the WGS, in the sequence: Pt > Cu > Au. Such a high catalytic activity reflects the unique properties of the mixed-metal oxide at the nanometer level. STM and DF calculations show that Ce deposition on TiO2 (110) at low coverage gives rise to Ce2O3 dimers specifically aligned, indicating that the substrate imposes on the ceria NPs unusual coordination modes enhancing their chemical reactivity.
Frederik Tielens
Univesité Pierre et Marie Curie
Title
Summary
Chemical concepts
Paul Ayers
Using molecular properties to define similarity measures and predict chemical properties
Jerzy Cioslowski
Some aspects of Bader’s theory
Robert Ponec
"New theoretical methods for the analysis of chemical bonding
Patrick Bultinck
Degenerate states: a challenge to common reactivity descriptors
Angel M Pendas
Learning (and teaching) chemical bonding from the statistics of electron populations in spatial domains
Paul Geerlings
Conceptual DFT, Theoretical Models of Chemical Bonding
Eduard Matito
Aromaticity
Posters
Contributor's name
Affiliation
Title
Summary
[1] Popelier, P. L. A.; Brémond, É. A. G. Int.J.Quant.Chem. 2009, 109, 2542.