visual
visual

세미나

  • HOME
  • >
  • 소식
  • >
  • 세미나
날짜 2016-04-18 15:30 
일시 4월 18일(월), 15:30~ 
장소 KI빌딩(E4), 강의실 B501 (5F) 
연사 Prof. Robert A. DiStasio Jr. (Cornell University) 

1. 일시: 418(), 15:30~

2. 장소: KI빌딩(E4), 강의실 B501 (5F)

3. 주제: First Principles Approaches for Intermolecular Interactions: From Gas-Phase Dimers to Liquid Water and Molecular Crystal Polymorphism

4. 문의: 이수현(suehyun@kaist.ac.kr, 내선 1752)

5. 주관: 정유성 교수님 (내선 1712)

6. Abstract:

Long-range van der Waals (vdW) or dispersion interactions are crucial in determining the structure, stability, and function of many systems throughout the fields of biology, chemistry, physics, and materials science. In this work, I will discuss several first-principles based approaches that have been recently developed for obtaining an accurate theoretical description of vdW interactions in molecules and materials. Particular focus will be placed on the many-body dispersion (MBD) model, which includes both long-range Coulomb electrodynamic response screening effects as well as a treatment of the many-body vdW energy to infinite order. To demonstrate the increasingly important role played by many-body vdW interactions in large, structurally complex molecular systems, this method will be used to investigate several pertinent molecular properties, such as binding energies/affinities in gas-phase molecular dimers and supramolecular complexes, relative conformational energetics in small polypeptides and DNA helices, anomalous structural and density signatures of liquid water, and thermodynamic stabilities among competing molecular crystal polymorphs.

* 첨부. Abstract 

번호 날짜 장소 제목
246 2023-07-11 11:00  E6-2, #1323  Ordered phases, non-Fermi liquid, and quantum criticality driven by entanglement between multipoles and conduction electrons
245 2023-07-10 16:00  E6, #1323  Electronic structures of magnetic and non-magnetic ordering in d- and f-electrons systems
244 2019-07-10 16:00  Academic Cltural Complex (E9) 5층 스카이라운지  Public Lectures file
243 2016-07-28 16:00  #1323(E6-2. 1st fl.)  Low Dimensional Electrons: On the Road to Hybrid Quantum Systems
242 2022-07-14 15:00  E6 #1501 & Zoom  Pure two-dimensional quantum electron liquid and its phase transition
241 2022-07-14 14:15  E6 #1501 & Zoom  Hund and electronic correlations in ruthenium-based systems
240 2022-07-14 13:30  E6 #1501 & Zoom  Electronic structure and anomalous transport properties of topological materials by first principle calculation
239 2016-07-08 14:00  #1323(E6-2. 1st fl.)  Electronic quasiparticles in the quantum dimer model
238 2016-07-08 11:00  #1323(E6-2. 1st fl.)  Isostatic magnetism
237 2016-07-07 14:00  #1323(E6-2. 1st fl.)  Let there be topological superconductors
236 2019-07-03 15:00  E6-2, 2501  Many-body quantum electrodynamis (QED) with atoms and photons: A new platform for quantum optics" file
235 2023-07-14 11:00  E6-2 #1501  Interfaces engineering of thin film oxides
234 2019-01-23 16:00  Rm. C303, Creation Hall (3F), Munji Campus  Ultrasensitive Microwave Bolometer: Opportunity for Axion Detectors file
233 2020-01-17 16:00  #1323, E6-2  Symmetry Breaking and Topology in Superfluid 3He file
232 2019-01-09 16:00  E6-2. 2nd fl. #2501  Molecular Mott state in the deficient spinel GaV4S8 file
231 2021-01-28 18:00  Online Seminar  Quantum metamaterials: concept, theory, prototypes and possible applications file
230 2021-01-28 15:00  Zoom  Topological Transport of Deconfined Hedgehogs in Magnets file
229 2024-01-16 14:00  E6-2, #1323  Dimer Physics and Superconductivity in La3Ni2O7
228 2019-01-07 15:00  E6-2. 2st fl. #2501  Many-Body Invariants for Multipoles in Higher-Order Topological Insulators file
227 2022-01-26 13:00  E6 #1501  An Introduction to Cohomology groups file