# Real‐time feedback from iterative electronic structure calculations

@article{Vaucher2016RealtimeFF, title={Real‐time feedback from iterative electronic structure calculations}, author={Alain C. Vaucher and Moritz P. Haag and Markus Reiher}, journal={Journal of Computational Chemistry}, year={2016}, volume={37}, pages={805 - 812} }

Real‐time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm used and the necessity to provide data in fixed and short time intervals for real‐time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real‐time quantum chemistry, the mediator takes the form of a… Expand

#### Topics from this paper

#### 18 Citations

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies.

- Physics, Medicine
- Journal of chemical theory and computation
- 2016

This work introduces two schemes for SCF acceleration that provide a guess for the initial density matrix of the SCF procedure generated by extrapolation techniques and achieves speedups of up to 30% as a consequence of a reduced number of SCF iterations. Expand

Integrated Reaction Path Processing from Sampled Structure Sequences.

- Computer Science, Physics
- Journal of chemical theory and computation
- 2018

An efficient path processing scheme for the on-the-fly construction of an exploration network by approximating the explored paths as continuous basis-spline curves is described. Expand

IM-UFF: Extending the universal force field for interactive molecular modeling.

- Computer Science, Medicine
- Journal of molecular graphics & modelling
- 2017

Interactive modeling-UFF (IM-UFF), an extension of UFF that combines the possibility to significantly modify molecular structures (as with reactive force fields) with a broad diversity of supported systems thanks to the universality of U FF, is introduced. Expand

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework.

- Computer Science, Medicine
- The Journal of chemical physics
- 2019

Various efforts to extend immersive technologies to the molecular sciences are outlined, and "Narupa," a flexible, open-source, multiperson iMD-VR software framework which enables groups of researchers to simultaneously cohabit real-time simulation environments to interactively visualize and manipulate the dynamics of molecular structures with atomic-level precision is introduced. Expand

Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality

- Physics, Computer Science
- The journal of physical chemistry. A
- 2019

Quantitative analysis shows that NN learning is sensitive to the data set used for training, and results show that user-sampled structures obtained with the quantum chemical iMD-VR machinery enable excellent sampling in the vicinity of the minimum energy path (MEP). Expand

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

- Physics
- 2021

Autonomous computations that rely on automated reaction network elucidation algorithms may pave the way to make computational catalysis on a par with experimental research in the field. Several… Expand

Training atomic neural networks using fragment-based data generated in virtual reality.

- Medicine, Computer Science
- The Journal of chemical physics
- 2020

A new paradigm for deriving energy functions of hyperdimensional molecular systems, which involves generating data for low-dimensional systems in virtual reality to then efficiently train atomic neural networks (ANNs), suggests that VR enables the intelligent curation of high-quality data, which accelerates the learning process. Expand

Car-Parrinello Monitor for more robust Born-Oppenheimer molecular dynamics.

- Physics, Medicine
- Journal of chemical theory and computation
- 2019

The studies show that CPMonitor can make BOMD simulations robust to SCF convergence difficulties and improve simulation performance and stability in reaction discovery applications. Expand

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy.

- Physics, Medicine
- Journal of chemical theory and computation
- 2017

This work introduces a fast and automated approach to detect and cure incorrect orbital convergence, which is especially suited for electronic structure calculations on sequences of molecular structures. Expand

Accelerated sampling methods for high dimensional molecular systems

- Materials Science
- 2019

Simulating molecular systems is a significant use of high-performance computing. However, molecular dynamics simulations are limited by the time scales of events that can be reliably accessed. Such… Expand

#### References

SHOWING 1-10 OF 20 REFERENCES

Interactive quantum chemistry: A divide‐and‐conquer ASED‐MO method

- Computer Science, Medicine
- J. Comput. Chem.
- 2012

We present interactive quantum chemistry simulation at the atom superposition and electron delocalization molecular orbital (ASED‐MO) level of theory. Our method is based on the divide‐and‐conquer… Expand

Studying chemical reactivity in a virtual environment.

- Chemistry, Medicine
- Faraday discussions
- 2014

An analysis of modern semi-empirical methods which already today are candidates for the interactive study of chemical reactivity and implications of manual structure manipulations for their physical meaning and chemical relevance are carefully analysed in order to provide sound theoretical foundations for the interpretation of the interactive reactivity exploration. Expand

Interactive physically-based structural modeling of hydrocarbon systems

- Computer Science
- J. Comput. Phys.
- 2012

This paper introduces a new adaptive simulation algorithm, as well as a novel algorithm to incrementally update the forces and the total potential energy based on the list of updated relative atomic positions, to enable efficient physically-based editing of hydrocarbon systems. Expand

Real‐time quantum chemistry

- Physics
- 2013

Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able… Expand

Interactive chemical reactivity exploration.

- Computer Science, Chemistry
- Chemphyschem : a European journal of chemical physics and physical chemistry
- 2014

A haptic pointer device with force feedback is employed to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces in interactive chemical reactivity exploration. Expand

Haptic quantum chemistry

- Chemistry, Computer Science
- J. Comput. Chem.
- 2009

An implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions by means of a force‐feedback haptic device and a new IMLS‐based method to locate minimum‐energy paths between two points on a potential energy surface is introduced. Expand

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

- Physics
- 1998

We outline details about an extension of the tight-binding (TB) approach to improve total energies, forces, and transferability. The method is based on a second-order expansion of the Kohn-Sham total… Expand

Ab initio interactive molecular dynamics on graphical processing units (GPUs).

- Computer Science, Medicine
- Journal of chemical theory and computation
- 2015

A virtual molecular modeling kit is developed based on GPU-enabled interactive ab initio molecular dynamics (MD) using the TeraChem and VMD programs with a modified IMD interface to allow interactive manipulation at minimum simulation rates below five MD steps per second. Expand

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

- Chemistry, Medicine
- Journal of chemical theory and computation
- 2012

The present study combines earlier extensions and improves them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy, leading to the next generation of theDFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P. Expand

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

- Chemistry, Medicine
- Journal of molecular modeling
- 2007

Modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized. Expand