Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory
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- Type
- article
- Published
- 2002-04-25
- Cited by
- 78
- References
- 30
- OpenAlex
- https://openalex.org/W1986148787
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:93046360
Keywords
Plane wave, Gaussian, Basis set, Basis (linear algebra), Wave function
References
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- Projector augmented-wave method.
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- Grid methods for solving the Schrödinger equation and time dependent quantum dynamics of molecular photofragmentation and reactive scattering processes
- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
- A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters
- Low-energy e--H2 elastic cross sections using discrete basis functions
- All-electron magnetic response with pseudopotentials: NMR chemical shifts
- Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (H2O)2.
- Polyatomic scattering integrals with gaussian orbitals
- Unified approach for molecular dynamics and density-functional theory.
- MANY-BODY PSEUDOPOTENTIAL THEORY OF EXCITONS IN INP AND CDSE QUANTUM DOTS
- Self-consistent mixed-basis approach to the electronic structure of solids
- All-electron ab-initio molecular dynamics
- Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
- Magnetic susceptibility of semiconductors by an all-electron first-principles approach
- Generalized discrete variable approximation in quantum mechanics
- Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions
- A comparison of methods for the calculation of NMR chemical shifts
- Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations
Cited by
- Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature
- Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution.
- Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature
- Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.
- Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.
- Further analysis and comparative study of intermolecular interactions using dimers from the S22 database.
- The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis
- Parallel DFT gradients using the Fourier Transform Coulomb method
- Efficient solution of Poisson's equation with free boundary conditions.
- Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision.
- Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
- Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations
- Gaussian finite-element mixed-basis method for electronic structure calculations
- Molecular integrals over the gauge-including atomic orbitals
- Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis
- Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn–Sham density functional algorithms
- Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method
- A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level.
- Efficient and accurate three-dimensional Poisson solver for surface problems.
- An efficient and accurate molecular alignment and docking technique using ab initio quality scoring.
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