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Qbox
Free and Open Source Software for Computational Chemistry Education
Quan Wan, "First Principles Simulations of Vibrational Spectra
The Plane-Wave Pseudopotential Method
Introduction to DFT and the Plane-Wave Pseudopotential Method
Qbox (Qb@Ll Branch)
Quantum Espresso Intro Student Cluster Competition
Trinity Capability Improvement V2.4
Downloads/Doe-Public-Access-Plan) Oak Ridge, Tennessee 37831, USA 10)Computational Physics Laboratory, Tampere University, P.O
Quantum Embedding Theory for Strongly-Correlated States in Materials
Architecture of Qbox, a Parallel, Scalable first- Principles Molecular Dynamics (FPMD) Code
A Finite-Field Approach for GW Calculations Beyond The
Qbox Code Tutorial
Efficient Large-Scale Real-Space Electronic Structure Calculations
Density Functional Theory (DFT) Plane Wave Based (Fourier) Methods Probably Largest User of Supercomputer Cycles in the World
Electronic Structure of Molecules and Materials from Quantum Simulations
First-Principles Simulations of Functional Materials for Energy Conversion
Code Interoperability Extends the Scope of Quantum Simulations ✉ Marco Govoni 1 , Jonathan Whitmer 2, Juan De Pablo1,3, Francois Gygi 4 and Giulia Galli 1,3,5
Numerical Methods for Kohn–Sham Density Functional Theory
Top View
Arxiv:2003.01831V2 [Physics.Comp-Ph] 6 May 2020 USA 9)Materials Science and Technology Division, Oak Ridge National Laboratory
UC Davis Ph.D. Doctoral Thesis
Case Study: Beyond Homogeneous Decomposition with Qbox Scaling Long-Range Forces on Massively Parallel Systems
UC Davis Ph.D. Doctoral Thesis
Pycdft: a Python Package for Constrained Density Functional Theory
First Principles Molecular Dynamics
Case Study: Beyond Homogeneous Decomposition with Qbox Scaling Long-Range Forces on Massively Parallel Systems
First Principles Molecular Dynamics with DFT
Data Management Issues in Large-Scale First-Principles Molecular Dynamics
DENSITY FUNCTIONAL THEORY STUDY of MOLECULES and CRYSTALS CONTAINING D and F METALS by SHRUBA GANGOPADHYAY M.S. Case Western
Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers
ORNL TM-2007 44.Pdf
Qbox User Guide
The Refractive Index and Electronic Gap of Water and Ice Increase with Increasing Pressure
Large-Scale First-Principles Molecular Dynamics Simulations on the Bluegene/L Platform Using the Qbox Code
Arxiv:2104.11065V1 [Cond-Mat.Mtrl-Sci] 22 Apr 2021 Low the Debye Temperature, and They Have Been Applied to Several Crystalline Solids [13–19]
Discontinuous Methods for Accurate, Massively Parallel Quantum Molecular Dynamics: Lithium Ion Interface Dynamics from First Principles Mitchell T
First-Principles Molecular Dynamics Simulations
Coupling the Qbox and WEST Codes H
BOLT: Optimizing Openmp Parallel Regions with User-Level Threads