Real-time Quantum Chemistry

Abstract

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 to treat ever larger molecules or molecular assemblies---especially linear and sub-linear scaling techniques are devoted to the accomplishment of this goal. However, as many chemical reactions are rather local, they usually involve only a limited number of atoms so that models of about two hundred (or even less) atoms embedded in a suitable environment are sufficient to study their mechanisms. Thus, the system size does not need to be enlarged, but remains constant for reactions of this type that can be described by less than two hundred atoms. The question then arises how fast one can obtain the quantum chemical results. This question is not directly answered by linear-scaling techniques. In fact, ideas such as haptic quantum chemistry or interactive quantum chemistry require an immediate provision of quantum chemical information which demands the calculation of data in "real time". In this perspective, we aim at a definition of real-time quantum chemistry, explore its realm and eventually discuss applications in the field of haptic quantum chemistry. For the latter we elaborate whether a direct approach is possible by virtue of real-time quantum chemistry.

References in corpus (6)

• Daubechies wavelets as a basis set for density functional pseudopotential calculations
• Total energy global optimizations using non orthogonal localized orbitals
• A Self-Consistent First-Principles Technique Having Linear Scaling
• Generalization of the density-matrix method to a non-orthogonal basis
• Electronic structure calculations and molecular dynamics simulations with linear system-size scaling
• Time-reversible Born-Oppenheimer molecular dynamics

Cited by in corpus (21)

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• Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
• Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation
• Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
• Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts
• Real-time feedback from iterative electronic structure calculations
• Training atomic neural networks using fragment-based data generated in virtual reality
• Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
• Molecular propensity as a driver for explorative reactivity studies
• SCINE -- Software for Chemical Interaction Networks
• Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
• Integrated Reaction Path Processing from Sampled Structure Sequences
• Mode-Tracking Based Stationary-Point Optimization
• Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
• Ultra-fast Spectroscopy for High-Throughput and Interactive Quantum Chemistry