Quantum Information and Computation for Quantum Chemistry
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...
Spin-Helical Particles: an Enabling Platform for Quantum Matter and Quantum Technologies
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...
NCN at Northwestern Tools
NCN@Northwestern Tool Support
We have identified a list of tools for which we commit the following level of service:
monitor support tickets, questions, and wishlists and provide a...
Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
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...
jesus alexis Gonzalez
ab initio simulations with ORCA
28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
Lecture 2: The Wigner Monte Carlo Method for Single-Body Quantum Systems
15 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.
Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
Lecture 4: The ab-initio Wigner Monte Carlo Method
In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.
Lecture 5: Systems of Identical Fermions in the Wigner Formulation of Quantum Mechanics
In this lecture, Dr. Sellier discusses about systems of indistinguishable Fermions in the Wigner formulation of quantum mechanics.
[Illinois] Molecular and Multiscale Simulation Summer School
08 May 2013 | | Contributor(s):: NanoBio Node
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...
sachin kumar T P
[Illinois] Coarse-grained Simulation of Ion Channels
29 Dec 2012 | | Contributor(s):: Umberto Ravaioli
Christopher J O'Brien
Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics
07 Mar 2012 | | Contributor(s):: Yuri A Kruglyak
The theory of pi-electronic structure is presented for molecules of organic cumulenes CnH4 which have two perpendicular subsystems of pi-AO. Elementary considerations from MO theoryshow stability of planar D2h conformations for cumulenes with an even number of carbon atoms andof turned D2d...