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)
Mechanics as a whole, classical or otherwise, is of vital value for our clear comprehension of the universe. Newtonian approaches are still important in proper contexts while it is quantum dynamics that throws light on the ultimate building blocks of matter and radiation together with the nature and features of the forces between the objects of observation and study. Investigation of the eventual passage from quantum to classical molecular dynamics is a very rich field. Particularly work with appropriate models do play immensely important a role in our attempts to master the dynamics at the various levels. The book under review is of 144 pages, with 5 chapters and a bibliography of 126 items. There are 9 figures and an index. It is essentially all about certain tools and techniques for exploring to understand the nature. Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts and the book is intended to help directly in this task. The first chapter discusses the quantum and classical dynamics and the second chapter deals with some reduced models via variational approximations. The third chapter is on numerical methods for the time-dependent Schrödinger equation whereas the ensuing one covers matters on numerical methods for nonlinear reduced models. Finally we have discussions on some semi-classical dynamics using the well-known Hagedorn wave packets. On the whole the author's efforts here do deserve to be fully appreciated. The work meets well with the need to explore and master the relevant computational methods and various challenges of the day.
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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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