Approximating a wavefunction as an unconstrained sum of Slater determinants
From MaRDI portal
Publication:3544646
Abstract: The wavefunction for the multiparticle Schr"odinger equation is a function of many variables and satisfies an antisymmetry condition, so it is natural to approximate it as a sum of Slater determinants. Many current methods do so, but they impose additional structural constraints on the determinants, such as orthogonality between orbitals or an excitation pattern. We present a method without any such constraints, by which we hope to obtain much more efficient expansions, and insight into the inherent structure of the wavefunction. We use an integral formulation of the problem, a Green's function iteration, and a fitting procedure based on the computational paradigm of separated representations. The core procedure is the construction and solution of a matrix-integral system derived from antisymmetric inner products involving the potential operators. We show how to construct and solve this system with computational complexity competitive with current methods.
Recommendations
- Capturing the interelectron cusp using a geminal layer on an unconstrained sum of Slater determinants
- On the approximation of electronic wavefunctions by anisotropic Gauss and Gauss-Hermite functions
- Separation of a Slater determinant wave function with a neck structure into spatially localized subsystems
- A wavelet based sparse grid method for the electronic Schrödinger equation
- Polynomial approximations of electronic wave functions
Cites work
- scientific article; zbMATH DE number 3483022 (Why is no real title available?)
- scientific article; zbMATH DE number 3622441 (Why is no real title available?)
- scientific article; zbMATH DE number 637070 (Why is no real title available?)
- scientific article; zbMATH DE number 919110 (Why is no real title available?)
- scientific article; zbMATH DE number 961607 (Why is no real title available?)
- scientific article; zbMATH DE number 3191217 (Why is no real title available?)
- A new fast-multipole accelerated Poisson solver in two dimensions
- A revisitation of formulae for the Moore-Penrose inverse of modified matrices.
- Algorithms for Numerical Analysis in High Dimensions
- An Improved Fast Multipole Algorithm for Potential Fields
- Approximation of 1/x by exponential sums in [1, ∞)
- Asymptotics for the approximation of wave functions by exponential sums
- Fundamental Properties of Hamiltonian Operators of Schrodinger Type
- Generalized Gaussian Quadratures and Singular Value Decompositions of Integral Operators
- Generalized Inversion of Modified Matrices
- Handbook of Numerical Analysis X. Special volume: Computational chemistry.
- Low-rank Kronecker-product approximation to multi-dimensional nonlocal operators I. Separable approximation of multi-variate functions
- Low-rank Kronecker-product approximation to multi-dimensional nonlocal operators II. HKT representation of certain operators
- Numerical operator calculus in higher dimensions
- On approximation of functions by exponential sums
- On the Best Rank-1 and Rank-(R1 ,R2 ,. . .,RN) Approximation of Higher-Order Tensors
- Principal component analysis of three-mode data by means of alternating least squares algorithms
- Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
- Störungstheorie der Spektralzerlegung. 5
- Trigonometric identities and sums of separable functions
Cited in
(25)- Structure-preserving low multilinear rank approximation of antisymmetric tensors
- Richardson-Gaudin geminal wavefunctions in a Slater determinant basis
- Musings on multilinear fitting
- Separation of a Slater determinant wave function with a neck structure into spatially localized subsystems
- Low-rank tensor methods for partial differential equations
- Randomized interpolative decomposition of separated representations
- On the representation of symmetric and antisymmetric tensors
- Adaptive algorithm for electronic structure calculations using reduction of Gaussian mixtures
- Capturing the interelectron cusp using a geminal layer on an unconstrained sum of Slater determinants
- A general spectral method for the numerical simulation of one-dimensional interacting fermions
- The optimization landscape for fitting a rank-2 tensor with a rank-1 tensor
- Approximation by exponential sums revisited
- Fast and accurate tensor approximation of a multivariate convolution with linear scaling in dimension
- A center-of-mass principle for the multiparticle Schrödinger equation
- On the Moore–Penrose inverse of a sum of matrices
- Greedy algorithms for high-dimensional eigenvalue problems
- A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method
- Tensor-structured preconditioners and approximate inverse of elliptic operators in \(\mathbb R^{d}\)
- Variational calculus with sums of elementary tensors of fixed rank
- Semiclassical Expansion of the Slater Sum for Position Dependent Mass Distributions in <span class="cmmi-10">d </span>Dimensions
- Derivation of the differential equation for the Slater sum and of the differential virial theorem using the Wigner transform
- Regularity of tensor product approximations to square integrable functions
- On representations of the Helmholtz Green's function
- Numerical tensor calculus
- An improved lower bound for the maximal length of a multivector
This page was built for publication: Approximating a wavefunction as an unconstrained sum of Slater determinants
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3544646)
