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Quantum Simulation with Superconducting Circuits
Online Presentations | 29 Nov 2023 | Contributor(s):: Alex Ruichao Ma
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A Summary of Chemistry Teaching Tools on nanoHUB Developed at Northwestern University
Online Presentations | 15 Jun 2023 | Contributor(s):: George C. Schatz
Prof. George Schatz presents a summary of tools used in teaching chemistry.
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Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications
Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero
We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.
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Density Functional Theory: Introduction and Applications
Online Presentations | 07 Nov 2022 | Contributor(s):: André Schleife
In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.
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Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB
Online Presentations | 06 Oct 2022 | Contributor(s):: Tomekia Simeon
In this seminar, Dr. Tomekia Simeon will describe how she has successfully used computational chemistry assignments in her undergraduate chemistry courses at Dillard University using nanoHUB’s free online simulation resources.
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Simulating Field Theory in the Light-Front Formulation
Online Presentations | 08 Jan 2021 | Contributor(s):: Peter J. Love
I will talk about quantum simulation algorithms based on the light-front formulation of quantum field theory. They will range from ab initio simulations with nearly optimal resource scalings to VQE-inspired methods available for existing devices.
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Quantum Information and Computation for Quantum Chemistry
Online Presentations | 14 Aug 2019 | Contributor(s):: Sabre Kais
Recently, Purdue University received $1.5 million in National Science Foundation (NSF) funding to establish a research center to study quantum information science. The Center for Quantum Information and Computation for Chemistry will investigate information techniques used to gain novel...
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Spin-Helical Particles: an Enabling Platform for Quantum Matter and Quantum Technologies
Online Presentations | 05 Jun 2019 | Contributor(s):: Yong P. Chen
Spin is one of the most fundamental quantum properties of particles. In this talk I will describe our experimental studies of “spin-helical” particles (analogous to neutrinos with spin locked to the momentum, but for electrons and atoms) as a powerful platform to realize novel...
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Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
Online Presentations | 20 Jul 2017 | Contributor(s):: Lyudmila V. Slipchenko
This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...
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Lecture 2: The Wigner Monte Carlo Method for Single-Body Quantum Systems
Online Presentations | 18 Nov 2014 | Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method applied to single-body quantum systems.
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Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
Online Presentations | 18 Nov 2014 | Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
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Lecture 4: The ab-initio Wigner Monte Carlo Method
Online Presentations | 18 Nov 2014 | Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.
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Lecture 5: Systems of Identical Fermions in the Wigner Formulation of Quantum Mechanics
Online Presentations | 18 Nov 2014 | Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses about systems of indistinguishable Fermions in the Wigner formulation of quantum mechanics.
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[Illinois] Coarse-grained Simulation of Ion Channels
Online Presentations | 29 Dec 2012 | Contributor(s):: Umberto Ravaioli
This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, coarse-grained simulations, and multiscale simulations with opportunities for hands-on experience...
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Calculating Resonances Using a Complex Absorbing Potential
Online Presentations | 13 Mar 2008 | Contributor(s):: Robin Santra
The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a computationally simple and efficient technique for calculating the complex Siegert energy of a resonance...
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Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
Online Presentations | 31 Jan 2008 | Contributor(s):: Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...
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The Basics of Quantum Monte Carlo
Online Presentations | 15 Jun 2007 | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat familiar with quantum mechanics. The discussion is mostly conceptual.Lucas Wagner is a postdoctoral...
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Renormalization Group Theories of Strongly Interacting Electronic Structure
Online Presentations | 20 Apr 2007 | Contributor(s):: Garnet Chan, NCN at Northwestern University
Our work is in the area of the electronic structure and dynamics of complex processes. We engage in developing new and more powerful theoretical techniques which enable us to describe strong electronic correlation problems.Of particular theoretical interest are the construction of fast...
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Quantum Chemistry Part I
Online Presentations | 08 Jul 2004 | Contributor(s):: Mark Ratner
This tutorial will provide an overview of electronic structure calculations from achemist's perspective. This will include a review of the basic electronic structuretheories.