Monday, March 5, 2018
11:15AM - 11:51AM
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B38.00001: Nested sampling for computational thermodynamics
Invited Speaker:
Livia Bartok-Partay
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Monday, March 5, 2018
11:51AM - 12:03PM
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B38.00002: Phase diagrams of complex systems with nested sampling
Noam Bernstein, K. Michael Salerno, Gabor Csanyi
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Monday, March 5, 2018
12:03PM - 12:15PM
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B38.00003: Monte Carlo Simulations of Coarse-grained Protein Models for Crambin
Alfred Farris, Ying Wai Li, Daniel Seaton, David Landau
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Monday, March 5, 2018
12:15PM - 12:27PM
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B38.00004: Amyloid Fibril Formation Studied by Replica-Exchange Wang-Landau Simulations
Matthew Wilson, Guangjie Shi, David Landau, Thomas Wuest, Friederike Schmid
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Monday, March 5, 2018
12:27PM - 12:39PM
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B38.00005: A Multicanonical Monte Carlo Ensemble Growth method
Graziano Vernizzi, Trung Nguyen, Henri Orland, Monica Olvera De La Cruz
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Monday, March 5, 2018
12:39PM - 12:51PM
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B38.00006: Thermodynamically stable phases for semiflexible polymers characterized by knots of specific topologies
Wolfhard Janke, Martiin Marenz
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Monday, March 5, 2018
12:51PM - 1:03PM
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B38.00007: A Systematic Coarse-graining Approach for High-molecular Weight Polymers
Michael Webb, Jean-Yves Delannoy, Juan De Pablo
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Monday, March 5, 2018
1:03PM - 1:15PM
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B38.00008: First Principle Free Energy Calculations Made Simple: The Example Case of Alanine Dipeptide, from Classical Force-field to Hybrid Functional.
Emre Sevgen, Federico Giberti, Hythem Sidky, Jonathan Whitmer, Giulia Galli, Francois Gygi, Juan De Pablo
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Monday, March 5, 2018
1:15PM - 1:27PM
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B38.00009: A Rigorous and Self-contained Algorithm for Evaluating Free Energy of Liquid and Solid Phases of an Alloy System
Lin Yang, Feng Zhang, Yang Sun, Mikhail Mendelev, Cai-Zhuang Wang, Kai-Ming Ho
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Monday, March 5, 2018
1:27PM - 1:39PM
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B38.00010: First-principles study of multicomponent solid-solution alloys using Wang-Landau Monte Carlo method
Zongrui Pei, Markus Eisenbach, Ying Wai Li, G. Malcolm Stocks
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Monday, March 5, 2018
1:39PM - 1:51PM
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B38.00011: Feasibility of Direct Use of Ab Initio Energies in Replica Exchange Monte Carlo Simulation of Ion Disorder in Solids
Shusuke Kasamatsu, Osamu Sugino
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Monday, March 5, 2018
1:51PM - 2:03PM
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B38.00012: Heat Conductivity in Amorphous Solids from Equilibrium ab initio Molecular Dynamics
Loris Ercole, Aris Marcolongo, Stefano Baroni
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Monday, March 5, 2018
2:03PM - 2:15PM
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B38.00013: Efficient and Accurate Modeling of Quantum Nuclear Effects in Molecules and Materials
Igor Poltavskyi, Alexandre Tkatchenko
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