Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics
نویسندگان
چکیده
منابع مشابه
Regularity of the Multi-configuration Time-dependent Hartree Approximation in Quantum Molecular Dynamics
We discuss the multi-configuration time-dependent Hartree (MCTDH) method for the approximation of the time-dependent Schrödinger equation in quantum molecular dynamics. This method approximates the high-dimensional wave function by a linear combination of products of functions depending only on a single degree of freedom. The equations of motion, obtained via the Dirac–Frenkel time-dependent va...
متن کاملAn Error Analysis of the Multi-configuration Time-dependent Hartree Method of Quantum Dynamics
This paper gives an error analysis of the multi-configuration time-dependent Hartree (MCTDH) method for the approximation of multi-particle time-dependent Schrödinger equations. The MCTDH method approximates the multivariate wave function by a linear combination of products of univariate functions and replaces the high-dimensional linear Schrödinger equation by a coupled system of ordinary diff...
متن کاملVariational-Splitting Time Integration of the Multi-Configuration Time-Dependent Hartree–Fock Equations in Electron Dynamics
We discuss the numerical approximation of the solution to the multi-configuration time-dependent Hartree-Fock (MCTDHF) equations in quantum dynamics. The MCTDHF method approximates the high-dimensional wave function of the time-dependent electronic Schrödinger equation by an antisymmetric linear combination of products of functions depending only on three-dimensional spatial coordinates. The eq...
متن کاملThe multi-layer multi-configuration time-dependent Hartree method for bosons: theory, implementation, and applications.
We develop the multi-layer multi-configuration time-dependent Hartree method for bosons (ML-MCTDHB), a variational numerically exact ab initio method for studying the quantum dynamics and stationary properties of general bosonic systems. ML-MCTDHB takes advantage of the permutation symmetry of identical bosons, which allows for investigations of the quantum dynamics from few to many-body system...
متن کاملSpin eigenstate-dependent Hartree-Fock molecular dynamics
For the first time we present a fully ab initio molecular dynamics scheme for the treatment of many-electron ground and excited electronic states at the Hartree-Fock level using traditional Gaussian basis sets. The method is designed to simulate dynamics with first principles forces and to find global potential energy minima. Our first test examples concern the dynamics of singlet and triplet N...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: ESAIM: Mathematical Modelling and Numerical Analysis
سال: 2007
ISSN: 0764-583X,1290-3841
DOI: 10.1051/m2an:2007020