A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method (original) (raw)

A highly efficient ab initio tight-binding-like approximate density-functional theory quantum mechanical method

Aatto Laaksonen

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Efficientab initiotight-binding-like method for electronic structure calculations

Aatto Laaksonen

Physical Review B, 2006

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Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

Adriel Garcia

The Journal of Physical Chemistry A, 2015

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Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

Vitalij Lutsker

The Journal of Chemical Physics, 2015

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Efficientab initiotight-binding-like method for electronic structure calculations

Aatto Laaksonen

Physical Review B, 2006

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Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods

Peifeng Su

The Journal of Chemical Physics, 2021

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Range-separated hybrid functionals in the density functional-based tight-binding method

Vitalij Lutsker

2015

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Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals

Donald Truhlar

ChemPhysChem, 2005

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Comparison of the performance of exact-exchange-based density functional methods Comparison of the performance of exact-exchange-based density functional methods

Emil Proynov

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Density-Functional, Density-Functional Tight-Binding, and Wave Function Calculations on Biomolecular Systems †

Jan Rezáč

The Journal of Physical Chemistry A, 2007

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Benchmark calculations of chemical reactions in density functional theory: Comparison of the accurate Kohn–Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactions

Evert Baerends

The Journal of Chemical Physics, 1999

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A Practical Way to Develop the Orbital-free Density Functional Calculations

V. Zavodinsky

Physical Science International Journal, 2014

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Aspects of density functional theory in ab initio quantum chemistry: external correlation for free

I. Panas

Chemical Physics Letters, 1995

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Ab Initio, Density Functional Theory, and Semi-Empirical Calculations

Dage Sundholm

Methods in Molecular Biology, 2012

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A density difference based analysis of orbital-dependent exchange-correlation functionals

Szymon Śmiga, Eduardo Fabiano

Molecular Physics, 2014

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Density-functional based tight-binding: an approximate DFT method

Helio Anderson Duarte

Journal of the Brazilian Chemical Society, 2009

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Correlation energy density from ab initio first- and second-order density matrices: A benchmark for approximate functionals

Oleg Gritsenko

The Journal of Chemical Physics, 1995

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Electron density errors and density-driven exchange-correlation energy errors in approximate density functional calculations

Gábor I Csonka

Journal of Chemical Theory and Computation

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Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Bryan M Wong

2022

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Density Functional Theory, Methods, Techniques, and Applications

Dennis Salahub

2001

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The Elephant in the Room of Density Functional Theory Calculations

Santanu Saha, Stig Rune Jensen, William P Huhn, Stefan Goedecker

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Accurate calculation and modeling of the adiabatic connection in density functional theory

Sonia Coriani

The Journal of Chemical Physics, 2010

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A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

William Goddard

Proceedings of the National Academy of Sciences, 2011

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Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Federico Zahariev

The Journal of chemical physics, 2015

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Improving Results by Improving Densities: Density-Corrected Density Functional Theory

Stefan Vuckovic

Journal of the American Chemical Society

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Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter

Jong-Won Song

Chemical Physics, 2007

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A Hamiltonian matrix correction based density functional valence bond method

Peifeng Su

Journal of Chemical Theory and Computation, 2016

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Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties

Kevin Riley

Journal of Chemical Theory and Computation, 2007

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Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Rodney Bartlett

The Journal of Chemical Physics, 2002

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Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules

Brett Dunlap

Multiscale Simulation Methods for Nanomaterials, 2007

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A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

Peifeng Su

Molecules

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Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach

Adriel Garcia

Journal of Chemical Theory and Computation, 2013

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2005 R Friesner Ab initio quantum chemistry Methodology and applications

Alvaro Lopez

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Density Functionals from the Multiple-Radii Approach: Analysis and Recovery of the Kinetic Correlation Energy

Stefan Vuckovic

Journal of Chemical Theory and Computation, 2019

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