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)- Operator splitting for dissipative delay equations
- Quantized tensor-structured finite elements for second-order elliptic PDEs in two dimensions
- Dual dynamically orthogonal approximation of incompressible Navier Stokes equations with random boundary conditions
- On the Dirac-Frenkel variational principle on tensor Banach spaces
- High-order commutator-free quasi-Magnus exponential integrators for non-autonomous~linear evolution equations
- The Dirac-Frenkel principle for reduced density matrices, and the Bogoliubov-de Gennes equations
- A mathematical formulation of the random phase approximation for crystals
- Efficient exponential splitting spectral methods for linear Schrödinger equation in the semiclassical regime
- Computing the matrix sine and cosine simultaneously with a reduced number of products
- Fourier pseudospectral method on generalized sparse grids for the space-fractional Schrödinger equation
- The Hagedorn-Hermite correspondence
- On numerical study of the discrete spectrum of a two-dimensional Schrödinger operator with soliton potential
- The frame bundle picture of Gaussian wave packet dynamics in semiclassical mechanics
- Inverse \(N\)-body scattering with the time-dependent Hartree-Fock approximation
- Dynamical reduced basis methods for Hamiltonian systems
- Stability properties of a projector-splitting scheme for dynamical low rank approximation of random parabolic equations
- Sympnets: intrinsic structure-preserving symplectic networks for identifying Hamiltonian systems
- An efficient algorithm to compute the exponential of skew-Hermitian matrices for the time integration of the Schrödinger equation
- Runge-Kutta-Nyström symplectic splitting methods of order 8
- An error bound for the time-sliced thawed Gaussian propagation method
- Sparse interpolation in terms of multivariate Chebyshev polynomials
- Lie-Trotter operator splitting spectral method for linear semiclassical fractional Schrödinger equation
- A study of defect-based error estimates for the Krylov approximation of \(\varphi\)-functions
- A high-order/low-order (HOLO) algorithm for preserving conservation in time-dependent low-rank transport calculations
- 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
- Dynamical low-rank approximation to the solution of parabolic differential equations
- Time integration of symmetric and anti-symmetric low-rank matrices and Tucker tensors
- Symplectic dynamical low rank approximation of wave equations with random parameters
- A low-rank projector-splitting integrator for the Vlasov-Maxwell equations with divergence correction
- Splitting methods for nonlinear Dirac equations with Thirring type interaction in the nonrelativistic limit regime
- Vortex lattices and the Bogoliubov-de Gennes equations
- Approximation of semiclassical expectation values by symplectic Gaussian wave packet dynamics
- Estimating the ground state energy of the Schrödinger equation for convex potentials
- Time adaptive Zassenhaus splittings for the Schrödinger equation in the semiclassical regime
- Numerical integrators based on the Magnus expansion for nonlinear dynamical systems
- Computable upper error bounds for Krylov approximations to matrix exponentials and associated \(\varphi\)-functions
- 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
- Projection methods for dynamical low-rank approximation of high-dimensional problems
- On a Numerov-Crank-Nicolson-Strang scheme with discrete transparent boundary conditions for the Schrödinger equation on a semi-infinite strip
- Optimization on the hierarchical Tucker manifold - applications to tensor completion
- An efficient algorithm based on splitting for the time integration of the Schrödinger equation
- Prony's method in several variables: symbolic solutions by universal interpolation
- Low rank tensor recovery via iterative hard thresholding
- A splitting approach for the magnetic Schrödinger equation
- An invariant class of wave packets for the Wigner transform
- The spectrogram expansion of Wigner functions
- On manifolds of tensors of fixed TT-rank
- Convergence of a semiclassical wavepacket based time-splitting for the Schrödinger equation
- A projector-splitting integrator for dynamical low-rank approximation
- Space-fractional diffusion equation with variable coefficients: well-posedness and Fourier pseudospectral approximation
- \textit{TimeEvolver}: a program for time evolution with improved error bound
- Discretized dynamical low-rank approximation in the presence of small singular values
- A literature survey of low-rank tensor approximation techniques
- Nonlinear Hamiltonian mechanics applied to molecular dynamics. Theory and computational methods for understanding molecular spectroscopy and chemical reactions
- A block Krylov subspace time-exact solution method for linear ordinary differential equation systems.
- On a splitting higher-order scheme with discrete transparent boundary conditions for the Schrödinger equation in a semi-infinite parallelepiped
- Convergence of quasi-optimal sparse-grid approximation of Hilbert-space-valued functions: Application to random elliptic PDEs
- Efficient low-rank approximation of the stochastic Galerkin matrix in tensor formats
- Tonelli Principle: Finite Reduction and Fixed Energy Molecular Dynamics Trajectories
- A Krylov subspace method for the approximation of bivariate matrix functions
- Geometric Methods on Low-Rank Matrix and Tensor Manifolds
- An Efficient Dynamical Low-Rank Algorithm for the Boltzmann-BGK Equation Close to the Compressible Viscous Flow Regime
- Tensor completion in hierarchical tensor representations
- Can classical equations simulate quantum-mechanical behavior? a molecular dynamics investigation of a diatomic molecule with a morse potential
- Time-splitting finite difference method with the wavelet-adaptive grids for semiclassical Gross-Pitaevskii equation in supercritical case
- Solving the time-fractional Schrödinger equation by Krylov projection methods
- An error analysis of the multi-configuration time-dependent Hartree method of quantum dynamics
- The geometry of algorithms using hierarchical tensors
- On the approximation of high-dimensional differential equations in the hierarchical Tucker format
- Effective approximation for the semiclassical Schrödinger equation
- Scattered wave packet formalism for open quantum systems: Comparison with the non-Markovian time-dependent Schrödinger equation
- Magnus-Lanczos methods with simplified commutators for the Schrödinger equation with a time-dependent potential
- Symplectic semiclassical wave packet dynamics II: non-Gaussian states
- Non-Hermitian propagation of Hagedorn wavepackets
- On the dynamics of polarons in the strong-coupling limit
- Symmetric Kronecker Products and Semiclassical Wave Packets
- An Adaptive Multiscale Approach for Electronic Structure Methods
- Numerical tensor calculus
- Discrete variational derivative method -- a structure-preserving numerical method for partial differential equations
- A Low-Rank Projector-Splitting Integrator for the Vlasov--Poisson Equation
- Hagedorn wavepackets in time-frequency and phase space
- Passage from Quantum to Classical Molecular Dynamics in the Presence of Coulomb Interactions
- The Siegel upper half space is a Marsden-Weinstein quotient: symplectic reduction and Gaussian wave packets
- Existence of dynamical low-rank approximations to parabolic problems
- Dynamical Low-Rank Integrator for the Linear Boltzmann Equation: Error Analysis in the Diffusion Limit
- Computing Spectral Measures of Self-Adjoint Operators
- Unified way for computing dynamics of Bose-Einstein condensates and degenerate Fermi gases
- Nontensorial generalised Hermite spectral methods for PDEs with fractional Laplacian and Schrödinger operators
- Dynamical approximations for composite quantum systems: assessment of error estimates for a separable ansatz
- Hamiltonian dynamics of semiclassical Gaussian wave packets in electromagnetic potentials
- Tensor networks and hierarchical tensors for the solution of high-dimensional partial differential equations
- Novel phase-fitted symmetric splitting methods for chemical oscillators
- On some rigorous aspects of fragmented condensation
- Time integration of tree tensor networks
- The Gaussian wave packet transform for the semi-classical Schrödinger equation with vector potentials
- Solvable one-dimensional multi-state models for statistical and quantum mechanics
- A low-rank algorithm for weakly compressible flow
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