From quantum to classical molecular dynamics: Reduced models and numerical analysis.
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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)
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Cited in
(only showing first 100 items - show all)- Symplectic semiclassical wave packet dynamics II: non-Gaussian states
- An error bound for the time-sliced thawed Gaussian propagation method
- Exponential collocation methods based on continuous finite element approximations for efficiently solving the cubic Schrödinger equation
- Multirevolution integrators for differential equations with fast stochastic oscillations
- Sympnets: intrinsic structure-preserving symplectic networks for identifying Hamiltonian systems
- Computing Spectral Measures of Self-Adjoint Operators
- Lie-Trotter operator splitting spectral method for linear semiclassical fractional Schrödinger equation
- 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
- The Hagedorn-Hermite correspondence
- Nontensorial generalised Hermite spectral methods for PDEs with fractional Laplacian and Schrödinger operators
- Inverse \(N\)-body scattering with the time-dependent Hartree-Fock approximation
- A low-rank algorithm for weakly compressible flow
- Dynamical reduced basis methods for Hamiltonian systems
- Dynamical Low-Rank Integrator for the Linear Boltzmann Equation: Error Analysis in the Diffusion Limit
- Stability properties of a projector-splitting scheme for dynamical low rank approximation of random parabolic equations
- A splitting approach for the magnetic Schrödinger equation
- 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
- An Adaptive Multiscale Approach for Electronic Structure Methods
- The Gaussian wave packet transform for the semi-classical Schrödinger equation with vector potentials
- Existence of dynamical low-rank approximations to parabolic problems
- Preconditioned low-rank Riemannian optimization for linear systems with tensor product structure
- Efficient exponential splitting spectral methods for linear Schrödinger equation in the semiclassical regime
- Runge-Kutta-Nyström symplectic splitting methods of order 8
- Time adaptive Zassenhaus splittings for the Schrödinger equation in the semiclassical regime
- A Krylov subspace method for the approximation of bivariate matrix functions
- A low-rank projector-splitting integrator for the Vlasov-Maxwell equations with divergence correction
- A high-order/low-order (HOLO) algorithm for preserving conservation in time-dependent low-rank transport calculations
- A study of defect-based error estimates for the Krylov approximation of \(\varphi\)-functions
- Computing Semigroups with Error Control
- Low-rank tensor methods for partial differential equations
- An efficient algorithm to compute the exponential of skew-Hermitian matrices for the time integration of the Schrödinger equation
- Time integration of tree tensor networks
- At the interface between semiclassical analysis and numerical analysis of wave scattering problems. Abstracts from the workshop held September 25 -- October 1, 2022
- Dynamical low-rank approximation to the solution of parabolic differential equations
- Lower Memory Oblivious (Tensor) Subspace Embeddings with Fewer Random Bits: Modewise Methods for Least Squares
- Symplectic dynamical low rank approximation of wave equations with random parameters
- Space-fractional diffusion equation with variable coefficients: well-posedness and Fourier pseudospectral approximation
- On some rigorous aspects of fragmented condensation
- An Efficient Dynamical Low-Rank Algorithm for the Boltzmann-BGK Equation Close to the Compressible Viscous Flow Regime
- A Low-Rank Projector-Splitting Integrator for the Vlasov--Poisson Equation
- Time integration of symmetric and anti-symmetric low-rank matrices and Tucker tensors
- The foundations of spectral computations via the solvability complexity index hierarchy
- Approximation of semiclassical expectation values by symplectic Gaussian wave packet dynamics
- The frame bundle picture of Gaussian wave packet dynamics in semiclassical mechanics
- Hamiltonian dynamics of semiclassical Gaussian wave packets in electromagnetic potentials
- A quasi-conservative Dynamical Low-rank algorithm for the Vlasov equation
- Splitting in Potential Finite-Difference Schemes with Discrete Transparent Boundary Conditions for the Time-Dependent Schrödinger Equation
- Geometric Methods on Low-Rank Matrix and Tensor Manifolds
- Computing the matrix sine and cosine simultaneously with a reduced number of products
- Projection methods for dynamical low-rank approximation of high-dimensional problems
- A projector-splitting integrator for dynamical low-rank approximation
- Error analysis of the dynamically orthogonal approximation of time dependent random PDEs
- Interpolation lattices for hyperbolic cross trigonometric polynomials
- Can classical equations simulate quantum-mechanical behavior? a molecular dynamics investigation of a diatomic molecule with a morse potential
- Computing quantum dynamics in the semiclassical regime
- The spectrogram expansion of Wigner functions
- Hamiltonian interpolation of splitting approximations for nonlinear PDEs
- The Siegel upper half space is a Marsden-Weinstein quotient: symplectic reduction and Gaussian wave packets
- A fast algorithm for approximating the ground state energy on a quantum computer
- On manifolds of tensors of fixed TT-rank
- Splitting methods for nonlinear Dirac equations with Thirring type interaction in the nonrelativistic limit regime
- An efficient algorithm based on splitting for the time integration of the Schrödinger equation
- Nonlinear Hamiltonian mechanics applied to molecular dynamics. Theory and computational methods for understanding molecular spectroscopy and chemical reactions
- On the Cauchy problem for the Hartree approximation in quantum dynamics
- On the dynamics of polarons in the strong-coupling limit
- Effective dynamics of interacting fermions from semiclassical theory to the random phase approximation
- Fourier pseudospectral method on generalized sparse grids for the space-fractional Schrödinger equation
- Truncated Hermite polynomials
- Tensor completion in hierarchical tensor representations
- Convergence of quasi-optimal sparse-grid approximation of Hilbert-space-valued functions: Application to random elliptic PDEs
- Unified way for computing dynamics of Bose-Einstein condensates and degenerate Fermi gases
- A block Krylov subspace time-exact solution method for linear ordinary differential equation systems.
- Time-splitting finite difference method with the wavelet-adaptive grids for semiclassical Gross-Pitaevskii equation in supercritical case
- An invariant class of wave packets for the Wigner transform
- 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
- Tonelli Principle: Finite Reduction and Fixed Energy Molecular Dynamics Trajectories
- On a Numerov-Crank-Nicolson-Strang scheme with discrete transparent boundary conditions for the Schrödinger equation on a semi-infinite strip
- Quantized tensor-structured finite elements for second-order elliptic PDEs in two dimensions
- A literature survey of low-rank tensor approximation techniques
- On a splitting higher-order scheme with discrete transparent boundary conditions for the Schrödinger equation in a semi-infinite parallelepiped
- Non-Hermitian propagation of Hagedorn wavepackets
- Birkhoff normal form for splitting methods applied to semilinear Hamiltonian PDEs. I: Finite-dimensional discretization
- Geometry and dynamics of Gaussian Wave packets and their Wigner transforms
- Vortex lattices and the Bogoliubov-de Gennes equations
- Solving Schrödinger equation in semiclassical regime with highly oscillatory time-dependent potentials
- Quasi-optimal rank-structured approximation to multidimensional parabolic problems by Cayley transform and Chebyshev interpolation
- Prony's method in several variables: symbolic solutions by universal interpolation
- Derivation of the Hartree equation for compound Bose gases in the mean field limit
- Computable upper error bounds for Krylov approximations to matrix exponentials and associated \(\varphi\)-functions
- Low rank tensor recovery via iterative hard thresholding
- Solving the time-fractional Schrödinger equation by Krylov projection methods
- Estimating the ground state energy of the Schrödinger equation for convex potentials
- \(O(d \log N)\)-quantics approximation of \(N\)-\(d\) tensors in high-dimensional numerical modeling
- Passage from Quantum to Classical Molecular Dynamics in the Presence of Coulomb Interactions
- The geometry of algorithms using hierarchical tensors
- On the Dirac-Frenkel variational principle on tensor Banach spaces
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