We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory
The purpose of this thesis is to study local perturbations of equilibrium crystalline states of the ...
Recent progress in the mathematical physics and quantum chemistry of Coulomb Green's functions is su...
Abstract. The asymptotic solution for the Coulomb problem with N> 2 charged particles in the fina...
We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. B...
A new density fitting approach to the Coulomb problem in Kohn–Sham and Hartree–Fock theory is in...
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equa...
textMatter on a length scale comparable to that of a chemical bond is governed by the theory of quan...
The Kohn-Sham SCE formulation is a natural way for using the strictly correlated electron (SCE) func...
The stationary Schroedinger-Poisson system with a self-consistent effective Kohn-Sham potential is a...
Electronic-structure calculations play a fundamental role in predicting important physical (optical,...
Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state e...
1.1.1 Quantum Mechanical Many-Electron Problem The material world of everyday experience, as studied...
A sufficiently damped iteration of the Kohn-Sham (KS) equations with the exact functional is proven ...
Summary: In this paper, details of an implementation of a numerical code for computing the Kohn–Sh...
Electrostatic pair-potentials within molecular simulations are often based on empirical data, cancel...
The purpose of this thesis is to study local perturbations of equilibrium crystalline states of the ...
Recent progress in the mathematical physics and quantum chemistry of Coulomb Green's functions is su...
Abstract. The asymptotic solution for the Coulomb problem with N> 2 charged particles in the fina...
We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. B...
A new density fitting approach to the Coulomb problem in Kohn–Sham and Hartree–Fock theory is in...
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equa...
textMatter on a length scale comparable to that of a chemical bond is governed by the theory of quan...
The Kohn-Sham SCE formulation is a natural way for using the strictly correlated electron (SCE) func...
The stationary Schroedinger-Poisson system with a self-consistent effective Kohn-Sham potential is a...
Electronic-structure calculations play a fundamental role in predicting important physical (optical,...
Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state e...
1.1.1 Quantum Mechanical Many-Electron Problem The material world of everyday experience, as studied...
A sufficiently damped iteration of the Kohn-Sham (KS) equations with the exact functional is proven ...
Summary: In this paper, details of an implementation of a numerical code for computing the Kohn–Sh...
Electrostatic pair-potentials within molecular simulations are often based on empirical data, cancel...
The purpose of this thesis is to study local perturbations of equilibrium crystalline states of the ...
Recent progress in the mathematical physics and quantum chemistry of Coulomb Green's functions is su...
Abstract. The asymptotic solution for the Coulomb problem with N> 2 charged particles in the fina...
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