Publications related to Mass-zero constrained dynamics for simulations based on orbital-free density functional theory

Related publications (10)

Weyl-invariant Einstein-Cartan gravity: unifying the strong CP and hierarchy puzzles

We show that the minimal Weyl-invariant Einstein-Cartan gravity in combination with the Standard Model of particle physics contains just one extra scalar degree of freedom (in addition to the graviton and the Standard Model fields) with the properties of a ...

Springer Nature2024

Modeling an on-demand meal delivery system with human couriers and autonomous vehicles in a spatial market

Kenan Zhang

This paper investigates the impacts of introducing autonomous vehicles (AVs) into an on-demand meal delivery system at a strategic level. The proposed model consists of (i) a microscopic physical model describing the delivery process for bundled orders and ...

Elsevier BV2024

Stochastic Variational Principles for Dissipative Equations with Advected Quantities

Tudor Ratiu

This paper presents symmetry reduction for material stochastic Lagrangian systems with advected quantities whose configuration space is a Lie group. Such variational principles yield deterministic as well as stochastic constrained variational principles fo ...

2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Nicola Marzari, Giovanni Pizzi, Sebastiaan Philippe Huber, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Jusong Yu

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

A unified description of atomic physics for electron Fokker-Planck calculations

Joan Decker

Most realistic kinetic calculations for tokamak plasmas are now required to incorporate the effect of partially ionized high-Z elements arising either from uncontrolled influxes of metallic impurities, such as tungsten in high input power regimes or from m ...

IOP Publishing Ltd2023

Mechanistic Insights on Functionalization of Graphene with Ozone

Nicola Marzari, Kumar Varoon Agrawal, Shiqi Huang, Shaoxian Li, Kuang-Jung Hsu, Luc Sébastien Bondaz, Nicéphore Arthur François Bonnet

The exposure of graphene to O-3 results in functionalization of its lattice with epoxy, even at room temperature. This reaction is of fundamental interest for precise lattice patterning, however, is not well understood. Herein, using van der Waals density ...

Amer Chemical Soc2023

Lone Pair Rotation and Bond Heterogeneity Leading to Ultralow Thermal Conductivity in Aikinite

Virginia Carnevali

Understanding the relationship between the crystal structure, chemical bonding, and lattice dynamics is crucial for the design of materials with low thermal conductivities, which are essential in fields as diverse as thermoelectrics, thermal barrier coatin ...

2023

Flexible Sensor and Readout Circuitry for Continuous Ion Sensing in Sweat

Sandro Carrara, Ata Jedari Golparvar, Ali Meimandi

In this letter, we present a custom-designed and flexible readout circuitry for the characterization of flexible and planar electrolyte-gated carbon nanotube field-effect transistor-based biosensors for ammonium detection in sweat. We employed spray-deposi ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2023

Geometric transformation of finite element methods: Theory and applications

Martin Werner Licht

We present a new analysis of finite element methods for partial differential equations over curved domains. In many applications, a change of variables translates a physical Poisson problem over a curved physical domain into a parametric Poisson problem ov ...

2023

Plasma etching for fabrication of complex nanophotonic lasers from bonded InP semiconductor layers

Kirsten Emilie Moselund

Integrating optically active III-V materials on silicon/insulator platforms is one potential path towards improving the energy efficiency and performance of modern computing. Here we demonstrate the applicability of direct wafer bonding combined with plasm ...

ELSEVIER2023