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

- 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)

- Valéry Weber, Dilip Asthagiri
- Journal of chemical theory and computation
- 2012

By introducing an external field to temper short-range protein water interactions, we regularize the statistical problem of calculating the hydration free energy, μ(ex), of the protein cytochrome C using the potential distribution theorem. Using this approach, we calculate the nonelectrostatic (dispersion) and electrostatic contributions to μ(ex). The… (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)

- Valéry Weber, Constantine Bekas, Teodoro Laino, Alessandro Curioni, Adam Bertsch, Scott Futral
- 2014 IEEE 28th International Parallel and…
- 2014

In this work, we present a novel parallelization scheme for a highly efficient evaluation of the Hartree-Fock exact exchange (HFX) in ab initio molecular dynamics simulations, specifically tailored for condensed phase simulations. Our developments allow one to achieve the necessary accuracy for the evaluation of the HFX in a highly controllable manner. We… (More)

- Anders M. N. Niklasson, Peter Steneteg, +6 authors Valéry Weber
- The Journal of chemical physics
- 2009

Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. 97, 123001 (2006); Phys. Rev. Lett. 100, 123004 (2008)] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of… (More)

- Valéry Weber, Teodoro Laino, A. Pozdneev, I. 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)

- 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, Claude Daul, Richard Baltensperger
- Computer Physics Communications
- 2004