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
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equa...
Structure has slightly changed, details and corrections have been added to some of the proofs.We con...
Premi a l'excel·lència investigadora. Àmbit de les Ciències Tecnològiques i Enginyeries. 2010A many-...
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...
textMatter on a length scale comparable to that of a chemical bond is governed by the theory of quan...
This dissertation shows that the Coulomb operator and the long-range Coulomb operators can be resolv...
We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-...
The efficient calculation of so-called two-electron integrals is an important component for electron...
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional ...
Starting from an exact lower bound on the imaginary-time propagator, we present a path-integral quan...
ABSTRACT:We show that the Coulomb operator can be resolved as r12 1 = Σnlm φnlm(r1) φnlm(r2) where φ...
A parameter-free semiquantal approach is used to calculate the density and energy in the bound-state...
AbstractThe real-space grid based implementation of the Kohn–Sham density functional theory of elect...
Accurate models of electron correlation are key to understanding and predicting important physical c...
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equa...
Structure has slightly changed, details and corrections have been added to some of the proofs.We con...
Premi a l'excel·lència investigadora. Àmbit de les Ciències Tecnològiques i Enginyeries. 2010A many-...
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...
textMatter on a length scale comparable to that of a chemical bond is governed by the theory of quan...
This dissertation shows that the Coulomb operator and the long-range Coulomb operators can be resolv...
We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-...
The efficient calculation of so-called two-electron integrals is an important component for electron...
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional ...
Starting from an exact lower bound on the imaginary-time propagator, we present a path-integral quan...
ABSTRACT:We show that the Coulomb operator can be resolved as r12 1 = Σnlm φnlm(r1) φnlm(r2) where φ...
A parameter-free semiquantal approach is used to calculate the density and energy in the bound-state...
AbstractThe real-space grid based implementation of the Kohn–Sham density functional theory of elect...
Accurate models of electron correlation are key to understanding and predicting important physical c...
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equa...
Structure has slightly changed, details and corrections have been added to some of the proofs.We con...
Premi a l'excel·lència investigadora. Àmbit de les Ciències Tecnològiques i Enginyeries. 2010A many-...