Introduction to First-Principle Simulation of Molecular Systems (Q4637192)

scientific article; zbMATH DE number 6861150

Language	Label	Description	Also known as
English	Introduction to First-Principle Simulation of Molecular Systems	scientific article; zbMATH DE number 6861150

Statements

instance of

scholarly article

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title

Introduction to First-Principle Simulation of Molecular Systems (English)

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author

Eric Cancès

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published in

Computational Mathematics, Numerical Analysis and Applications

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publication date

18 April 2018

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MaRDI profile type

MaRDI publication profile

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full work available at URL

https://doi.org/10.1007/978-3-319-49631-3_2

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cites work

Passage from Quantum to Classical Molecular Dynamics in the Presence of Coulomb Interactions

0 references

Semiclassical limit of quantum dynamics with rough potentials and well‐posedness of transport equations with measure initial data

0 references

Existence of minimizers for Kohn-Sham models in quantum chemistry

0 references

Q4112980

0 references

Q3126801

0 references

From microphysics to macrophysics. Methods and applications of statistical physics. II. Translated from the French by D. ter Haar.

0 references

On approximation of the eigenvalues of perturbed periodic Schrödinger operators

0 references

Generalized Weyl theorems and spectral pollution in the Galerkin method

0 references

Non-adiabatic transitions near avoided crossings: theory and numerics

0 references

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

0 references

On the convergence of SCF algorithms for the Hartree-Fock equations

0 references

Q4664485

0 references

Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models

0 references

Periodic Schrödinger Operators with Local Defects and Spectral Pollution

0 references

Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method

0 references

Q3666156

0 references

Numerical analysis of finite dimensional approximations of Kohn-Sham models

0 references

A mathematical introduction to fluid mechanics

0 references

Density Functional Theory and Optimal Transportation with Coulomb Cost

0 references

Spectral pollution

0 references

Q3998289

0 references

The Geometry of Algorithms with Orthogonality Constraints

0 references

Asymptotic completeness for quantum mechanical potential scattering. I: Short range potentials

0 references

A primer in density functional theory. Lectures from the second Coimbra school on computational physics, Caramulo Mountains, Portugal, August 28 --September 1, 2001

0 references

Wigner measure propagation and conical singularity for general initial data

0 references

The multiconfiguration equations for atoms and molecules: charge quantization and existence of solutions

0 references

Unique solutions to Hartree-Fock equations for closed shell atoms

0 references

Certified Reduced Basis Methods for Parametrized Partial Differential Equations

0 references

Q5516832

0 references

Perturbation theory for linear operators.

0 references

A general approach for multiconfiguration methods in quantum molecular chemistry

0 references

Convergence of gradient-based algorithms for the Hartree-Fock equations

0 references

Solutions of the multiconfiguration equations in quantum chemistry

0 references

Spectral pollution and how to avoid it

0 references

Thomas-fermi and related theories of atoms and molecules

0 references

The Thomas-Fermi theory of atoms, molecules and solids

0 references

Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems

0 references

Solutions of Hartree-Fock equations for Coulomb systems

0 references

Nonexistence of a Minimizer for Thomas-Fermi-Dirac-von Weizsäcker Model

0 references

The time-dependent Born-Oppenheimer approximation

0 references

Reduced Basis Methods for Partial Differential Equations

0 references

0 references

0 references

0 references

0 references

Analysis of the projected coupled cluster method in electronic structure calculation

0 references

Q4529404

0 references

On the Stability of Molecules in the Thomas-Fermi Theory

0 references

Q5513442

0 references

Identifiers

zbMATH Open document ID

1388.82002

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DOI

10.1007/978-3-319-49631-3_2

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Mathematics Subject Classification ID

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Sitelinks

Mathematics(1 entry)

mardi Publication:4637192