5 papers
Structured force reformulation of many-body dispersion: towards effective atom--atom decomposition and surrogate modeling
Zhaoxiang Shen, Raúl I. Sosa, Stéphane P. A. Bordas +2
We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introd…
Investigating the Tension and Expansion-History Mismatch with Diverse Dark Energy Parametrization Frameworks
Upala Mukhopadhyay, Purba Mukherjee, Alexandre Tkatchenko
The CDM model successfully explains a wide range of cosmological observations; however, persistent discrepancies most notably the tension between early and late time meas…
Quantum Field Approaches to Chemical Systems
Reza Karimpour, Matteo Gori, Alexandre Tkatchenko
Quantum-matter theory (QMT), based on the Schrödinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues…
Repulsive Inverse-Distance Interatomic Interaction from Many-Body Quantum Electrodynamics
Loris Di Cairano, Matteo Gori, Reza Karimpour +1
Interactions between objects can be classified as fundamental or emergent. Fundamental interactions are either extremely short-range or decay inversely with the separation distance…
The specific heat anomaly stems from a third-order phase transition in the 2D lattice sine-Gordon model
Loris Di Cairano, Alexandre Tkatchenko
The specific heat anomaly (SHA) is broadly observed in statistical mechanics, appearing as a smooth, system-size-independent peak in the specific heat, in contrast to the singular…