Related papers: The particle-hole map: formal derivation and numer…
A major motivation for building a quantum computer is that it provides a tool to efficiently simulate strongly correlated quantum systems. In this work, we present a detailed roadmap on how to simulate a two-dimensional electron…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is to construct an approximately…
We propose a novel Particle Flow Map (PFM) method to enable accurate long-range advection for incompressible fluid simulation. The foundation of our method is the observation that a particle trajectory generated in a forward simulation…
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying…
We analyze here in some detail, the derivation of the Particle and Monte Carlo methods of plasma simulation, such as Particle in Cell (PIC), Monte Carlo (MC) and Particle in Cell / Monte Carlo (PIC/MC) from formal manipulation of transport…
The electronic excitation of molecules triggers diverse phenomena such as luminescence and photovoltaic effects, which are the bases of various energy-converting devices. Understanding and control of the excitations at the single-molecule…
Electron scattering form factors from $^{12}$C have been studied in the framework of the particle-hole shell model. Higher configurations are taken into account by allowing particle-hole excitations from the 1$s$ and 1$p$ shells core orbits…
In this communication we present a generalization of the map formalism, introduced in [1] and [2], to the analysis of electron flux at the chamber wall with particular reference to the exploration of LHC conditioning scenarios.
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
We introduce and demonstrate the usage of the origin-fate map (OFM) as a tool for the detailed investigation of phase space transport in reactant-product type systems. For these systems, which exhibit clearly defined start and end states,…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
Particle probability hypothesis density filtering has become a promising means for multi-target tracking due to its capability of handling an unknown and time-varying number of targets in non-linear non-Gaussian system. However, its…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
We consider electron systems in quantum dots and imaging of the confined charge density by the Coulomb blockade microscopy (CBM) with the scanning probe technique. We apply an exact diagonalization method to study the reaction of the…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
We propose a field-theoretic framework that models money-debt dynamics in economic systems through a direct analogy to particle-hole creation in condensed matter physics. In this formulation, issuing credit generates a symmetric pair-money…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…