Related papers: BOPfox program for tight-binding and analytic bond…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
Understanding micro-architectural behavior is profound in efficiently using hardware resources. Recent work has shown that, despite being aggressively optimized for modern hardware, in-memory online transaction processing (OLTP) systems…
We define a method to modularize crosscutting concerns in Component-Based Systems (CBSs) expressed using the Behavior Interaction Priority (BIP) framework. Our method is inspired from the Aspect Oriented Programming (AOP) paradigm which was…
We implement a three-body potential to model associative bond swaps, and release it as part of the HOOMD-blue software. The use of a three-body potential to model swaps has been proven to be effective and has recently provided useful…
Bayesian optimization (BO) is an effective paradigm for the optimization of expensive-to-sample systems. Standard BO learns the performance of a system $f(x)$ by using a Gaussian Process (GP) model; this treats the system as a black-box and…
We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized Poisson Boltzmann equation, for molecules represented as non-overlapping spherical cavities.…
Many studies have observed that modern neural networks achieve high accuracy while producing poorly calibrated probabilities, making calibration a critical practical issue. In this work, we propose probability bounding (PB), a novel…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
Fluid dynamics systems driven by dominant, nearly periodic large-scale dynamics are common across wakes, jets, rotating machinery, and high-speed flows. Traditional decomposition techniques such as proper orthogonal decomposition and…
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method. We numerically solve the TDOEP integral equation for the…
Boolean operations are among the most used paradigms to create and edit digital shapes. Despite being conceptually simple, the computation of mesh Booleans is notoriously challenging. Main issues come from numerical approximations that make…
Advancing temporal resolution in computation, signal modulation, and measurement is crucial for pushing the frontiers of modern science and technology. Optical resonators have recently demonstrated computational operations at frequencies…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
In this paper, we present a generalized Green's function method which can be used to investigate the quantum phase transitions analytically in a systematic way for ultracold Bose systems in bipartite optical lattices. As an example, to the…
We suggest a technique for the observation of a predicted supersolid phase in extended Bose-Hubbard models which are potentially realizable in cold atom optical lattice systems. In particular, we discuss important subtleties arising from…
We propose a framework for online meta-optimization of parameters that govern optimization, called Amortized Proximal Optimization (APO). We first interpret various existing neural network optimizers as approximate stochastic proximal point…
For dynamical systems involving decision making, the success of the system greatly depends on its ability to make good decisions with incomplete and uncertain information. By leveraging the Koopman operator and its adjoint property, we…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as…