Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
In the attempt to reduce fuel consumption, a new generation of Ultra-High-By-Pass-Ratio (UHBR) turbofans have been introduced in the aeronautic industry which are structurally noisier especially at lower frequencies, because of their larger diameter, lower ...
We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...
AIM: To characterise the corticoreticular pathway (CRP) in a case -control cohort of adolescent idiopathic scoliosis (AIS) patients using high -resolution slice -accelerated readoutsegmented echo -planar diffusion tensor imaging (DTI) to enhance the discri ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
In this paper, we set the mathematical foundations of the Dynamical Low Rank Approximation (DLRA) method for high-dimensional stochastic differential equations. DLRA aims at approximating the solution as a linear combination of a small number of basis vect ...
We characterize the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent field (CASSCF) al ...
Fluid antenna systems (FAS) are an emerging technology that promises a significant diversity gain even in the smallest spaces. It consists of a freely moving antenna in a small linear space to pick up the strongest received signal. Previous works in the li ...
Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...
Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...
