visual
visual

세미나

  • HOME
  • >
  • 소식
  • >
  • 세미나
날짜 2016-04-18 15:30 
연사  
장소 KI빌딩(E4), 강의실 B501 (5F) 

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 연사 제목
공지 2025-02-24 16:00    2025년 봄학기 콜로키움 안내
공지 2025-02-27 16:00    2025년 봄 물리학과 특별세미나 (광학/응집물리 분야)
585 2016-04-05 16:00    A new impurity solver for multi-orbital systems: adaptive truncation of the Hilbert space
584 2024-06-13 16:00    [CAPP seminars]Simulation, design and fabrication of Josephson Parametric Amplifiers for axion search file
583 2016-01-11 16:00    Mott Physics in the Strong Spin-Orbit Coupling Regime
582 2016-11-11 16:00    Dirac fermions in condensed matters
581 2019-06-28 14:00    1st Research-exchange meeting of computational material physics file
580 2025-06-05 11:00  Dr. Bruno Tomasello (University of Catania, Italy)  Crystal-Field Anisotropy and Low-Temperature Spin Seebeck in Terbium Iron Garnet file
579 2016-05-11 16:00    The quest for novel high-temperature superconductors---Prospects and progress in iridates
578 2018-02-12 15:00    The recent result of XMASS Experiment
577 2022-09-30 16:00    Spin-orbit torque-based spintronic devices file
576 2019-01-07 15:00    Many-Body Invariants for Multipoles in Higher-Order Topological Insulators file
575 2025-04-22 13:30  Dr. Chaebin Kim (Georgia Institute of Technology)  Emulation of quantum correlations by classical dynamics in quantum magnets file
574 2024-01-25 16:00    [CAPP seminars] Detecting Gravitational Waves by Elecromagnetic Cavity
573 2016-10-18 13:30    "Visualization of oxygen vacancy in motion and the interplay with electronic conduction"
572 2016-04-28 15:00    Lattice/Spin/Charge Coupling in 5d Pyrochlore Cd2Os2O7
571 2019-12-13 13:00    Computational Material Designs: Current Status and Future Directions file
570 2023-11-09 16:00    Assessing the Capability of Near-Term Photonic Devices Towards Quantum Supremacy
569 2018-09-04 14:30    Ultrafast time- and angle-resolved photoemission spectroscopy (tr-ARPES) with extreme ultraviolet laser pulses file
568 2016-04-08 16:00    Spectroscopic studies of iron-based superconductors : what have we learned?
567 2023-07-26 10:00    [CAPP Seminar] Am Expansive Search for Dark Matter with ADMX and DM Radio
566 2016-10-07 16:00    “Tilt engineering of 4d and 5d transition metal oxides?”