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- Daniel W. Drumm, J S Smith, Manolo C Per, A Budi, Lloyd C L Hollenberg, Salvy P. Russo
- Physical review letters
- 2013

Epitaxial circuitry offers a revolution in silicon technology, with components that can be fabricated on atomic scales. We perform the first ab initio calculation of atomically thin epitaxial nanowires in silicon, investigating the fundamental electronic properties of wires two P atoms thick, similar to those produced this year by Weber et al. For the firstâ€¦ (More)

- Daniel W. Drumm, A Budi, Manolo C Per, Salvy P. Russo, Lloyd C L Hollenberg
- Nanoscale research letters
- 2013

: The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunnelling microscope lithography. Using vasp, we develop a plane-wave density functional theory description of systems which is size limited dueâ€¦ (More)

- Timothy C Dubois, Manolo C Per, Salvy P. Russo, J. H. Cole
- Physical review letters
- 2013

One of the key problems facing superconducting qubits and other Josephson junction devices is the decohering effects of bistable material defects. Although a variety of phenomenological models exist, the true microscopic origin of these defects remains elusive. For the first time we show that these defects may arise from delocalization of the atomicâ€¦ (More)

- Daniel W. Drumm, Manolo C Per, A Budi, Lloyd C L Hollenberg, Salvy P. Russo
- Nanoscale research letters
- 2014

IN THE MIDST OF THE EPITAXIAL CIRCUITRY REVOLUTION IN SILICON TECHNOLOGY, WE LOOK AHEAD TO THE NEXT PARADIGM SHIFT: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon, investigating the fundamental electronic properties ofâ€¦ (More)

- Amanda S. Barnard, Manolo C Per
- Nanotechnology
- 2014

Many important reactions in biology and medicine involve proton abstraction and transfer, and it is integral to applications such as drug delivery. Unlike electrons, which are quantum mechanically delocalized, protons are instantaneously localized on specific residues in these reactions, which can be a distinct advantage. However, the introduction ofâ€¦ (More)

- Manolo C Per, Salvy P. Russo, I. K. Snook
- The Journal of chemical physics
- 2009

We derive efficient quantum Monte Carlo estimators for the anisotropic intracule and extracule densities. These estimators are used in conjunction with an accurate explicitly correlated wave function to investigate the bond-length dependence of electron correlation effects in the ground-state H(2) molecule. It is shown that the localized increase in theâ€¦ (More)

- Manolo C Per, Kelly A. Walker, Salvy P. Russo
- Journal of chemical theory and computation
- 2012

The accuracy of total electronic energies obtained using the fixed-node diffusion quantum Monte Carlo (FN-DMC) method is determined by the choice of the many-body nodal surface. Here, we perform a systematic comparison of the quality of FN-DMC energies for a selection of atoms and diatomic molecules using nodal surfaces defined by single determinants ofâ€¦ (More)

- Manolo C Per, Deidre M Cleland
- The Journal of chemical physics
- 2017

We present a method for truncating large multi-determinant expansions for use in diffusion Monte Carlo calculations. Current approaches use wavefunction-based criteria to perform the truncation. Our method is more intuitively based on the contribution each determinant makes to the total energy. We show that this approach gives consistent behaviour acrossâ€¦ (More)

- I. K. Snook, Manolo C Per, Salvy P. Russo
- The Journal of chemical physics
- 2008

An accurate description of electron correlation is essential for the calculation of interaction energies in cases where dispersion energy is a major component, for example, for the rare gas atoms, physisorption on graphite, and graphene-graphene interactions. Such calculations are computationally demanding using supermolecule methods and the energiesâ€¦ (More)

- J S Smith, A Budi, +5 authors Salvy P. Russo
- Scientific reports
- 2017

The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modeling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using density functional theory. The wavefunction of the donor electron's ground state is found to have a form that is similar toâ€¦ (More)