Overview

Teaching: min
Exercises: min

Questions

Objectives

Table of Content

1. Theory: Introduction in ensemble DFT and basic aspects of REKS method for ground electronic states - June 16, morning

   1.1. The concept of electron correlation

   1.2. Dynamic vs non-dynamic correlation

   1.3. Examples of strong non-dynamic correlation

   1.4. Density functional theory and Kohn-Sham method

   1.5. Ensemble DFT

   1.6. Practical implementation of eDFT in REKS(2,2) method

   1.7. Extension of REKS method beyond (2,2) active space

   1.8. Examples of application of REKS method to bond dissociation

2. Hands on: REKS implementation in GAMESS-US; Demos and practical exercises with REKS method for strongly correlated molecular ground states - June 16, afternoon

   2.1. Overview of REKS implementation in GAMESS-US

   2.2. Interfacing GAMESS-US with DL-FIND

   2.3. Environment setup and submitting jobs in SLURM

   2.4. Practical example: TME diradical

   2.5. Optimization of ground state minima with DL-FIND

   2.6. Optimization of NEB path with DL-FIND

3. Theory: Ensemble DFT for excited states and its implementation in state-averaged REKS methodology - June 19, morning

   3.1. Excited states and non-adiabatic dynamics

   3.2. DFT and excited states

   3.3. Ensemble DFT for excited states

   3.4. Practical implementation of eDFT in SA-REKS and SSR methods

   3.5. Applications of SSR method

   3.6. SSR method with extended active space

4. Hands on: Practical exercises with GAMESS-US and NAMD simulations with GAMESS/pyUNI-xMD package - June 19, afternoon

   4.1. Excited state decay in PSB3

   4.2. pyUNI-xMD and its interface with SSR/GAMESS-US

   4.3. Optimization of S₀ and S₁ stationary points (SSR/DL-FIND)

   4.4. Setting up initial conditions (Newton-X)

   4.5. Preparing the input data for pyUNI-xMD

   4.6. Running the simulations

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1. Theory: Introduction in ensemble DFT and basic aspects of REKS method for ground electronic states. (180 min)

Slides

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2. Hands on: REKS implementation in GAMESS-US; Demos and practical exercises with REKS method for strongly correlated molecular ground states

Slides

2.1. Overview of REKS implementation in GAMESS-US

See also and REKS keywords

2.3. For environment setup and sample files, refer to /projects/academic/cyberwksp21/Software/mfilatov

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3. Theory: Ensemble DFT for excited states and its implementation in state-averaged REKS methodology (180 min)

Slides

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4. Hands on: Practical exercises with GAMESS-US and NAMD simulations with GAMESS/pyUNI-xMD package

Slides

Key Points