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专业: 理论和计算化学

[交流] 高端的量子化学暑期学校已有3人参与

SOSTRUP SUMMER SCHOOL - QUANTUM CHEMISTRY AND MOLECULAR PROPERTIES
The 13th Sostrup Summer School will take place July 6 – 18, 2014. Program will be available later.

Purpose
Quantum chemistry is changing. Theoretical calculations of energies and simple expectation values have been supplemented by calculations of static and dynamic molecular properties. Theoretical studies of NMR parameters have become standard, as have calculations of response properties such as electric polarizabilities and hyperpolarizabilities, essential to the understanding of laser-molecule interactions. Molecular systems are studied using more accurate and more advanced techniques employing, at the highest level, coupled cluster wave function models and explicitly correlated methods. At less expensive levels, large molecular systems are studied, using for example density functional theory combined with the techniques of linear scaling. Progress in the field relies on the introduction of new theoretical techniques as well as new computational strategies such as parallelization.

Students entering the field of quantum chemistry are often confused by the apparently dissimilar techniques employed for calculating wave functions or properties from these wave functions and also about the dissimilarity with density functional theory calculations. The purpose of this summer school is to provide the participants with a thorough understanding of these topics at an advanced level, emphasizing the underlying unity of the various techniques used for calculating energies and properties. Numerical examples are extensively used to illustrate the advantages and disadvantages of the various computational techniques and approaches.

Topics

At the summer school, the following topics are discussed:

Second quantization.
Atomic orbitals, molecular basis sets, and molecular integral evaluation.
Convergence in N- and one-electron spaces, calibration and benchmarking.
HF, CI, MCSCF, CC, MP and explicitly correlated methods. Each method is described, including its computational scaling and performance in comparison with other methods.
Density-functional theory: Hohenberg-Kohn theory, the Levy-Lieb and Lieb density functionals, ensembles, Thomas-Fermi theory, the adiabatic connection and Kohn-Sham theory, LDA, GGA and hybrid methods
Time-independent response theory: geometrical derivatives and force constants, vibrational frequencies and intensities, electric and magnetic susceptibilities, NMR shielding constants and spin-spin coupling constant.
Time-dependent response theory: the quasi-energy formalism, dynamic polarizabilities and hyperpolarizabilities, one- and two-photon transition moments and electronic excitation energies.
Large molecular systems and linear-scaling techniques. Localization of orbitals and their use in local CC wave function calculations.
The molecular electronic Hamiltonian: external electromagnetic fields, electron spin, relativistic corrections, and gauge transformations
These topics will be covered in lectures as well as in exercises. Each day comprises three to five lectures given by the organizers as well as three hours of problem solving. The students will be divided into smaller groups in the exercise sessions. Each group will have a tutor associated.

The monograph “Molecular Electronic-Structure Theory” (Wiley, Chichester, 2000), written by the organizers, will be distributed to the participants. This monograph will be followed closely in the lectures and exercise sessions. In addition, preliminary chapters for a second edition of the monograph will be handed out for the topics not covered in the first edition.

Who can participate?
The summer school is intended for advanced graduatestudents and research workers in related fields. The participants should have a basic knowledge of quantum mechanics and quantum chemistry. The number of participants is restricted to 70.

Location
The summer school is held at a boarding school (Himmelbjergegnens Natur- og Idrætsefterskole) situated in the Danish countryside 3 km from Himmelbjerget and 30 km west of Aarhus.

Cost
The cost of the summer school is DKK 10400 (EUR 1394) which includes food and lodging (double rooms) and a nominal tuition fee. It also includes the cost of the monograph. No funds are available for stipends.

Applications
The application round will be open from Decmber 12 2013 until March 15th 2014. Participants will be accepted on a first come basis. The maximum number of participants is 70.

Link to application

Questions regarding the Summer School can be addressed to Lene Conley (lconley@chem.au.dk).

Trygve Helgaker, Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, Norway

Poul Jørgensen and Jeppe Olsen, The qLEAP Centre for Theoretical Chemistry, Department of Chemistry, Aarhus University, Denmark

Administration: Lene Conley, The qLEAP Centre for Theoretical Chemistry, Department of Chemistry, Aarhus University, Denmark

COMMENTS ON CONTENT: LENE CONLEY
REVISED 2014.01.07

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