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- Valéry Weber, D Asthagiri
- The Journal of chemical physics
- 2010

We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. Assuming classical statistical mechanical simulations at 350 K model the liquid at 298 K, the calculated free energy is found in fair agreement with experiments, but the excess internal energy and hence also… (More)

- Valéry Weber, Anders M N Niklasson, Matt Challacombe
- Physical review letters
- 2004

A linear scaling method for calculation of the static ab initio response within self-consistent field theory is developed and applied to the calculation of the static electric polarizability. The method is based on the density matrix perturbation theory [Phys. Rev. Lett. 92, 193001 (2004)]], obtaining response functions directly via a perturbative approach… (More)

- Anders M N Niklasson, Valéry Weber
- The Journal of chemical physics
- 2007

Linear scaling density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is extended to basis-set-dependent quantum response calculations for a nonorthogonal basis set representation. The generalization is achieved by a perturbation-dependent congruence transform, derived from the factorization of the… (More)

- Urban Borstnik, Joost VandeVondele, Valéry Weber, Jürg Hutter
- Parallel Computing
- 2014

- Anders M N Niklasson, Valéry Weber, Matt Challacombe
- The Journal of chemical physics
- 2005

Recursive density-matrix perturbation theory [A.M.N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of materials response properties [V. Weber, A.M.N. Niklasson, and M. Challacombe, Phys. Rev. Lett. 92, 193002 (2004)]. In this article, we generalize the density-matrix… (More)

- Valéry Weber, Joost VandeVondele, Jürg Hutter, Anders M N Niklasson
- The Journal of chemical physics
- 2008

The direct energy functional minimization problem in electronic structure theory, where the single-particle orbitals are optimized under the constraint of orthogonality, is explored. We present an orbital transformation based on an efficient expansion of the inverse factorization of the overlap matrix that keeps orbitals orthonormal. The orbital… (More)

- Valéry Weber, Teodoro Laino, Alexander Pozdneev, Irina Fedulova, Alessandro Curioni
- Journal of chemical theory and computation
- 2015

In this paper, we present a novel, highly efficient, and massively parallel implementation of the sparse matrix-matrix multiplication algorithm inspired by the midpoint method that is suitable for matrices with decay. Compared with the state of the art in sparse matrix-matrix multiplications, the new algorithm heavily exploits data locality, yielding better… (More)

- C J Tymczak, Valéry T Weber, Eric Schwegler, Matt Challacombe
- The Journal of chemical physics
- 2005

A translationally invariant formulation of the Hartree-Fock (HF) Gamma-point approximation is presented. This formulation is achieved through introduction of the minimum image convention (MIC) at the level of primitive two-electron integrals, and implemented in a periodic version of the ONX algorithm [E. Schwegler, M. Challacombe, and M. Head-Gordon, J.… (More)

- Sadaf R. Alam, Constantine Bekas, +11 authors Valéry Weber
- IBM Journal of Research and Development
- 2013