Part 1 of X. The content of this series of posts is mainly drawn from "Atomic and Electronic Structure of Solids" by Efthimios Kaxiras, in particular Ch.2 on the single-particle approximation (SPA). What follows are my notes, interpretations, and thoughts surrounding the setup of the SPA, following the framework of Kaxiras' textbook. Outside of solids …
Continue reading Laying the Foundation for Modeling Materials – Part 1: Hamiltonian of the Solid
First in a continuum of brief news reports on Brown University's Chemistry Department Seminar series. Prof. Dequan Xiao, from the University of New Haven's Center for Integrative Materials Discovery, presented applications of his team's "inverse" design methodology, and explained its future impacts. I find myself stymied by the mountain of choices set before me, threatening …
Continue reading Inverse Design – A Path to Faster Development?
Calculations on molecular, biological, and physical systems come with a common goal: determining the lowest, most stable energetic state(s), and thus the best example of the system to study computationally. To do this, the values of interest, usually energy, need to converge: i.e., after repeated changes, each result is nearly the same as the one …
Continue reading Convergence Problems – Computer Defenestration Prevention
In order to work with a lot of physical concepts across disciplines, some level of understanding must be present regarding "energy." On an instinctive level, people tend to have a foundational understanding of "energy" just by doing and observing everyday tasks; I aim to illuminate these moments and shed some further detail on what energy …
Continue reading Understanding Energy – Potential, Kinetic, and Visualization on a “Surface”
I've been ignoring the urge, the passions, the clawing at my brain's inner door, to write about the numerous research articles I tumble through, because they appear as a never ending flood. However, I figured giving myself a place to put those desires to work, just as I had for my other blogs, would open …
The Cabernet Inn, run by the wonderfully warm and welcoming Jess and Bruce, is a must stay bed & breakfast in North Conway, New Hampshire. Jess is a professional chef who cooks a marvelous breakfast selection, and Bruce is a computer engineer by training who brings a barrage of humor to the table. Both are …
Continue reading Cabernet Inn, North Conway – Peaceful & Serene Springtime Getaway
All day breakfast plus a plentiful lunch selection leave room for a fickle appetite, and do not disappoint in either quality or quantity. Service is great, good attitudes, but can be rather slow in terms of turnaround. Worth the wait. Meeting Street Café resides on Thayer Street in Providence, RI, USA, just north of Brown …
Continue reading Meeting Street Café Review – Pancake Perfection!
I will be discussing a useful approach to obtaining the desired output from Gaussian calculations using "grep" on Linux. Simple technique inspired by Linux knowledge and Gaussian manuals/books (see "Note 2" at bottom of post for details). For any newbie Linux users, my quoted out comments are acting as the Terminal command line and output …
Continue reading Parsing All That Output – GREP to the Rescue!!!
Ever wanted to hear a great bedtime story, but really didn't want to pickup the good ol' classics? Wanted something new, something more relevant to our "matured" audience? Well, I promise something that might resemble that here. Maybe. I do promise it will likely be off the wall, possibly frightening, and may make you question …
In the United States, K-12 approaches to acquaint students with languages other than English vary wildly, from fully immersive programs (teaching a second language alongside English in different subjects), to a handful of Spanish in Senior year of high school. This variety ebbs and flows based on the cultural climate around the school systems, and …
Len's Landing 