Related papers: A gradient flow model for ground state calculation…
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functional level, with the wave function being expanded in terms…
In this work we study the Wigner functions, which are the quantum analogues of the classical phase space density, and show how a full rigorous semiclassical scheme for all orders of \hbar can be constructed for them without referring to the…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We present a self-consistent theoretical framework for finite-dimensional discrete phase spaces that leads us to establish a well-grounded mapping scheme between Schwinger unitary operators and generators of the special unitary group…
The Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization phenomenon requires careful treatment of the many-body…
Granular systems confined in vertically vibrated shallow horizontal boxes (quasi two-dimensional geometry) present a liquid to solid phase transition when the frequency of the periodic forcing is increased. An effective model, where grains…
This article is concerned with the existence and the long time behavior of weak solutions to certain coupled systems of fourth-order degenerate parabolic equations of gradient flow type. The underlying metric is a Wasserstein-like…
We develop a method for modeling and simulating a class of two-phase flows consisting of two immiscible incompressible dielectric fluids and their interactions with imposed external electric fields in two and three dimensions. We first…
A new non-perturbative approach to quantum theory in curved spacetime and to quantum gravity, based on a generalisation of the Wigner equation, is proposed. Our definition for a Wigner equation differs from what have otherwise been…
Probabilistic power flow (PPF) plays a critical role in power system analysis. However, the high computational burden makes it challenging for the practical implementation of PPF. This paper proposes a model-based deep learning approach to…
We represent both the states and the evolution of a quantum computer in phase space using the discrete Wigner function. We study properties of the phase space representation of quantum algorithms: apart from analyzing important examples,…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
This article is concerned with the existence of nonnegative weak solutions to a particular fourth-order partial differential equation: it is a formal gradient flow with respect to a generalized Wasserstein transportation distance with…
Data-driven prediction of fluid flow and temperature distribution in marine and aerospace engineering has received extensive research and demonstrated its potential in real-time prediction recently. However, usually large amounts of…
Minimizing functionals in the space of probability distributions can be done with Wasserstein gradient flows. To solve them numerically, a possible approach is to rely on the Jordan-Kinderlehrer-Otto (JKO) scheme which is analogous to the…
This paper presents a rigorous convergence analysis of the $L^{p+1}$-normalized gradient flow with asymptotic Lagrange multiplier (GFALM) method for computing the action ground state of the nonlinear Schr\"odinger equation in the focusing…
Non-Gaussian operations are essential to exploit the quantum advantages in optical continuous variable quantum information protocols. We focus on mode-selective photon addition and subtraction as experimentally promising processes to create…
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals…
We develop novel neural network-based implicit particle methods to compute high-dimensional Wasserstein-type gradient flows with linear and nonlinear mobility functions. The main idea is to use the Lagrangian formulation in the…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…