From quantum to classical molecular dynamics: Reduced models and numerical analysis.

DOI10.4171/067zbMATH Open1160.81001OpenAlexW1515678755MaRDI QIDQ946902FDOQ946902

Christian Lubich

Publication date: 26 September 2008

Published in: Zurich Lectures in Advanced Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.4171/067

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zbMATH Keywords

quantum molecular dynamics

Mathematics Subject Classification ID

Research exposition (monographs, survey articles) pertaining to mechanics of particles and systems (70-02) Research exposition (monographs, survey articles) pertaining to quantum theory (81-02) Molecular physics (81V55) Research exposition (monographs, survey articles) pertaining to statistical mechanics (82-02)

Cited In (only showing first 100 items - show all)

• Tensor Completion in Hierarchical Tensor Representations
• On the dynamics of polarons in the strong-coupling limit
• Error Analysis of the Dynamically Orthogonal Approximation of Time Dependent Random PDEs
• Convergence of quasi-optimal sparse-grid approximation of Hilbert-space-valued functions: Application to random elliptic PDEs
• Quantized tensor-structured finite elements for second-order elliptic PDEs in two dimensions
• Various variational approximations of quantum dynamics
• The spectrogram expansion of Wigner functions
• A new approach for determining the time step when propagating with the Lanczos algorithm
• High-order commutator-free quasi-Magnus exponential integrators for non-autonomous~linear evolution equations
• Can classical equations simulate quantum-mechanical behavior? a molecular dynamics investigation of a diatomic molecule with a morse potential
• A projector-splitting integrator for dynamical low-rank approximation
• Birkhoff normal form for splitting methods applied to semilinear Hamiltonian PDEs. I: Finite-dimensional discretization
• Low-rank tensor methods for partial differential equations
• The Dirac-Frenkel principle for reduced density matrices, and the Bogoliubov-de Gennes equations
• Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations
• Optimization on the hierarchical Tucker manifold - applications to tensor completion
• Numerical integrators based on the Magnus expansion for nonlinear dynamical systems
• Interpolation lattices for hyperbolic cross trigonometric polynomials
• Computing quantum dynamics in the semiclassical regime
• Derivation of the Hartree equation for compound Bose gases in the mean field limit
• Time-splitting finite difference method with the wavelet-adaptive grids for semiclassical Gross-Pitaevskii equation in supercritical case
• Passage from Quantum to Classical Molecular Dynamics in the Presence of Coulomb Interactions
• Scattered wave packet formalism for open quantum systems: Comparison with the non-Markovian time-dependent Schrödinger equation
• Fourier pseudospectral method on generalized sparse grids for the space-fractional Schrödinger equation
• Unified way for computing dynamics of Bose–Einstein condensates and degenerate Fermi gases
• On manifolds of tensors of fixed TT-rank
• On the Cauchy problem for the Hartree approximation in quantum dynamics
• Non-Hermitian propagation of Hagedorn wavepackets
• Efficient low-rank approximation of the stochastic Galerkin matrix in tensor formats
• Convergence of a semiclassical wavepacket based time-splitting for the Schrödinger equation
• Effective approximation for the semiclassical Schrödinger equation
• Prony's method in several variables: symbolic solutions by universal interpolation
• A block Krylov subspace time-exact solution method for linear ordinary differential equation systems
• Truncated Hermite polynomials
• Low rank tensor recovery via iterative hard thresholding
• Hamiltonian interpolation of splitting approximations for nonlinear PDEs
• Splitting methods for nonlinear Dirac equations with Thirring type interaction in the nonrelativistic limit regime
• Discrete variational derivative method—A structure-preserving numerical method for partial differential equations
• \(O(d \log N)\)-quantics approximation of \(N\)-\(d\) tensors in high-dimensional numerical modeling
• On a Numerov-Crank-Nicolson-Strang scheme with discrete transparent boundary conditions for the Schrödinger equation on a semi-infinite strip
• On a splitting higher-order scheme with discrete transparent boundary conditions for the Schrödinger equation in a semi-infinite parallelepiped
• A fast algorithm for approximating the ground state energy on a quantum computer
• An efficient algorithm based on splitting for the time integration of the Schrödinger equation
• Estimating the ground state energy of the Schrödinger equation for convex potentials
• Discretized dynamical low-rank approximation in the presence of small singular values
• An error analysis of the multi-configuration time-dependent Hartree method of quantum dynamics
• Hagedorn wavepackets in time-frequency and phase space
• Symmetry and conservation laws in semiclassical wave packet dynamics
• Tonelli Principle: Finite Reduction and Fixed Energy Molecular Dynamics Trajectories
• The Siegel upper half space is a Marsden-Weinstein quotient: symplectic reduction and Gaussian wave packets
• On the Dirac-Frenkel variational principle on tensor Banach spaces
• A literature survey of low-rank tensor approximation techniques
• Operator splitting for dissipative delay equations
• Time Integration of Tensor Trains
• An invariant class of wave packets for the Wigner transform
• Tensor Spaces and Hierarchical Tensor Representations
• Geometry and dynamics of Gaussian wave packets and their Wigner transforms
• Tensor networks and hierarchical tensors for the solution of high-dimensional partial differential equations
• Novel phase-fitted symmetric splitting methods for chemical oscillators
• Dual dynamically orthogonal approximation of incompressible Navier Stokes equations with random boundary conditions
• Strang splitting method for Burgers-Huxley equation
• Effective dynamics of interacting fermions from semiclassical theory to the random phase approximation
• Quasi-optimal rank-structured approximation to multidimensional parabolic problems by Cayley transform and Chebyshev interpolation
• Solving the time-fractional Schrödinger equation by Krylov projection methods
• A mathematical formulation of the random phase approximation for crystals
• Computable upper error bounds for Krylov approximations to matrix exponentials and associated \(\varphi\)-functions
• The geometry of algorithms using hierarchical tensors
• Numerical tensor calculus
• On the approximation of high-dimensional differential equations in the hierarchical Tucker format
• Vortex lattices and the Bogoliubov-de Gennes equations
• Solving Schrödinger equation in semiclassical regime with highly oscillatory time-dependent potentials
• On numerical study of the discrete spectrum of a two-dimensional Schrödinger operator with soliton potential
• Sparse interpolation in terms of multivariate Chebyshev polynomials
• At the interface between semiclassical analysis and numerical analysis of wave scattering problems. Abstracts from the workshop held September 25 -- October 1, 2022
• Exponential collocation methods based on continuous finite element approximations for efficiently solving the cubic Schrödinger equation
• Space-fractional diffusion equation with variable coefficients: well-posedness and Fourier pseudospectral approximation
• Lie-Trotter operator splitting spectral method for linear semiclassical fractional Schrödinger equation
• Computing Semigroups with Error Control
• A Low-Rank Projector-Splitting Integrator for the Vlasov--Poisson Equation
• Computing the matrix sine and cosine simultaneously with a reduced number of products
• The Hagedorn-Hermite correspondence
• Existence of dynamical low-rank approximations to parabolic problems
• An Efficient Dynamical Low-Rank Algorithm for the Boltzmann-BGK Equation Close to the Compressible Viscous Flow Regime
• Time integration of symmetric and anti-symmetric low-rank matrices and Tucker tensors
• A splitting approach for the magnetic Schrödinger equation
• Dynamical low-rank approximation to the solution of parabolic differential equations
• The frame bundle picture of Gaussian wave packet dynamics in semiclassical mechanics
• A Low-Rank Algorithm for Weakly Compressible Flow
• Reduced basis methods for time-dependent problems
• A Krylov Subspace Method for the Approximation of Bivariate Matrix Functions
• Splitting in Potential Finite-Difference Schemes with Discrete Transparent Boundary Conditions for the Time-Dependent Schrödinger Equation
• Projection methods for dynamical low-rank approximation of high-dimensional problems
• A study of defect-based error estimates for the Krylov approximation of \(\varphi\)-functions
• Approximation of semiclassical expectation values by symplectic Gaussian wave packet dynamics
• An Adaptive Multiscale Approach for Electronic Structure Methods
• A low-rank Lie-Trotter splitting approach for nonlinear fractional complex Ginzburg-Landau equations
• Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory
• Applying splitting methods with complex coefficients to the numerical integration of unitary problems
• A Fast Matrix-free Algorithm for Spectral Approximations to the Schrödinger Equation
• Magnus--Lanczos Methods with Simplified Commutators for the Schrödinger Equation with a Time-Dependent Potential

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