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

DOI10.4171/067zbMATH Open1160.81001OpenAlexW1515678755MaRDI QIDQ946902FDOQ946902

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

Recommendations

Computational chemistry from the perspective of numerical analysis
scientific article; zbMATH DE number 5057543
Exponential integrators for quantum-classical molecular dynamics
Mathematical and computational methods for semiclassical Schrödinger equations
scientific article; zbMATH DE number 2171420

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)

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
Lower Memory Oblivious (Tensor) Subspace Embeddings with Fewer Random Bits: Modewise Methods for Least Squares
Inverse \(N\)-body scattering with the time-dependent Hartree-Fock approximation
Dynamical reduced basis methods for Hamiltonian systems
Dynamical Low-Rank Integrator for the Linear Boltzmann Equation: Error Analysis in the Diffusion Limit
Nontensorial generalised hermite spectral methods for PDEs with fractional Laplacian and Schrödinger operators
Time adaptive Zassenhaus splittings for the Schrödinger equation in the semiclassical regime
The foundations of spectral computations via the solvability complexity index hierarchy
Symplectic dynamical low rank approximation of wave equations with random parameters
A Quasi-Conservative Dynamical Low-Rank Algorithm for the Vlasov Equation
A low-rank projector-splitting integrator for the Vlasov-Maxwell equations with divergence correction
Stability properties of a projector-splitting scheme for dynamical low rank approximation of random parabolic equations
Multirevolution Integrators for Differential Equations with Fast Stochastic Oscillations
Geometric Methods on Low-Rank Matrix and Tensor Manifolds
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
Symplectic semiclassical wave packet dynamics II: non-Gaussian states
Time Integration of Tree Tensor Networks
Runge-Kutta-Nyström symplectic splitting methods of order 8
Preconditioned Low-rank Riemannian Optimization for Linear Systems with Tensor Product Structure
Hamiltonian dynamics of semiclassical Gaussian wave packets in electromagnetic potentials
The Gaussian Wave Packet Transform for the Semi-Classical Schrödinger Equation with Vector Potentials
Efficient exponential splitting spectral methods for linear Schrödinger equation in the semiclassical regime
Computing Spectral Measures of Self-Adjoint Operators
A high-order/low-order (HOLO) algorithm for preserving conservation in time-dependent low-rank transport calculations
An error bound for the time-sliced thawed Gaussian propagation method
On some rigorous aspects of fragmented condensation
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

This page was built for publication: From quantum to classical molecular dynamics: Reduced models and numerical analysis.

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q946902)