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We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simu ...
The Pyramic architecture is a flexible 48-microphone array mounted on a powerful FPGA-SoC system. It allows to do massively multi-channel audio processing in real-time. This project implements an extension to the original system. In the original system, au ...
Civil engineering (CE) is one of the broadest engineering fields, if not the most, and requires undergraduate students to be exposed to a variety of topics; each can be easily recognized as a major in its own. Establishing a successful curriculum is a majo ...
A new, two-layer canopy module with thermal inertia as part of the detailed snow model SNOWPACK (version 3.2.1) is presented and evaluated. As a by-product of these new developments, an exhaustive description of the canopy module of the SNOWPACK model is p ...
wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real spac ...
Elsevier Science Bv2014
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QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The ac ...
2009
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in re ...
2008
Electron crystallography of membrane proteins determines the structure of membrane-reconstituted and two-dimensionally (2D) crystallized membrane proteins by low-dose imaging with the transmission electron microscope, and computer image processing. We have ...
Elsevier BV2007
Electron crystallography determines the structure of two-dimensional (2D) membrane protein crystals and other 2D crystal systems. Cryotransmission electron microscopy records high-resolution electron micrographs, which require computer processing for three ...
Elsevier BV2007
We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly develo ...
