Challenges in large scale quantum mechanical calculations
Explore this paper's citation graph
Summary
This review will present the current status of this topic, and give an outlook on the vast multitude of applications, challenges, and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.
- Type
- article
- Published
- 2016-09-01
- Cited by
- 135
- References
- 225
- Access
- Open access
- OpenAlex
- https://openalex.org/W2516321997
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:118733086
Keywords
Bridging (networking), Electronic structure, Multitude, Quantum, Computer science
References
- Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential.
- Absence of dc-conductivity in lambda-DNA.
- Fragment approach to constrained density functional theory calculations using Daubechies wavelets.
- Third-order density-functional tight-binding combined with the fragment molecular orbital method
- A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.
- O(N) Krylov-subspace method for large-scale ab initio electronic structure calculations
- Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
- Jacob’s ladder of density functional approximations for the exchange-correlation energy
- Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach.
- A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.
- Machine Learning for Quantum Mechanical Properties of Atoms in Molecules
- Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.
- Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals.
- Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme.
- Direct calculation of electron density in density-functional theory.
- The total molecular dipole moment for liquid water
- First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
- Molecular Mechanical and Molecular Dynamic Simulations of Glycoproteins and Oligosaccharides. 1. GLYCAM_93 Parameter Development
- Density-matrix electronic-structure method with linear system-size scaling.
- Accurate methods for large molecular systems.
Cited by
- Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis.
- Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.
- Convolutional neural networks for atomistic systems
- A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
- Linear scaling DFT calculations for large Tungsten systems using an optimized local basis
- Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations.
- On the achievement of high fidelity and scalability for large‐scale diagonalizations in grid‐based DFT simulations
- Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
- Ergo: An open-source program for linear-scaling electronic structure calculations
- Revisiting the catalytic mechanism of Mo-Cu carbon monoxide dehydrogenase using QM/MM and DFT calculations.
- Fluorescence signal-to-noise optimisation for real-time PCR using universal reporter oligonucleotides
- An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
- Multireference Approaches for Excited States of Molecules.
- Stochastic density functional theory
- Band structure interpolation using optimized local orbitals from linear-scaling density functional theory
- An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides
- GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1)
- Pseudo-fragment approach for extended systems derived from linear-scaling DFT
- Adsorption of amino acids on graphene: assessment of current force fields.
- From DFT to machine learning: recent approaches to materials science–a review
Related papers
- Occupy Religion: Theology of the Multitude
- Causes and Countermeasures of the Multitude - followed Mentalityamong Today's College Students
- Multitude against Empire
- The Multitude: Ambivalence and Antagonism
- Democracy and the Multitude
- The multitude and hegemony
- A Democracy of the Multitude: Spinoza Against Negri