Related papers: Positivity Preserving Density Matrix Minimization …
Atom-ion hybrid systems are promising platforms for the quantum simulation of polaron physics in certain quantum materials. Here, we investigate the ionic Fermi polaron, a charged impurity in a polarized Fermi bath, at zero temperature…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
A novel approach to full waveform inversion (FWI), based on a data driven reduced order model (ROM) of the wave equation operator is introduced. The unknown medium is probed with pulses and the time domain pressure waveform data is recorded…
We apply the classical mapping technique developed recently by Dharma-wardana and Perrot for a study of the uniform two-dimensional electron system at arbitrary degeneracy and spin-polarization. Pair distribution functions, structure…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
A systematic method for determining order parameters for quantum many-body systems on lattices is developed by utilizing reduced density matrices. This method allows one to extract the order parameter directly from the wave functions of the…
We present a finite element scheme for fractional diffusion problems with varying diffusivity and fractional order. We consider a symmetric integral form of these nonlocal equations defined on general geometries and in arbitrary bounded…
We report on a study of a spin-down impurity strongly coupled to a spin-up Fermi sea (a so-called Fermi polaron) with the diagrammatic Monte-Carlo (DiagMC) technique. Conditions of zero temperature and three dimensions are considered for an…
Dynamic mechanical metamaterials (MMs) are artificial media composed of periodic micro-structures, designed to manipulate wave propagation. Modeling and designing these materials can be computationally demanding due to the broad design…
In [Phys. Rev. Lett. 127, 023001 (2021)] a reduced density matrix functional theory (RDMFT) has been proposed for calculating energies of selected eigenstates of interacting many-fermion systems. Here, we develop a solid foundation for this…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
A normal ordered exponential parametrization is used to obtain equations for thermal one-and two-particle reduced density matrices, as well as free energies, partition functions and entropy for both Fermionic (electronic) and Bosonic…
We propose a density matrix renormalization group (DMRG) technique at finite temperatures. As is the case of the ground state DMRG, we use a single-target state that is calculated by making use of a regulated polynomial expansion. Both…
We study the ground states of the pieces' model in the Fermi-Dirac statistics in the thermodynamic limit. In other words, we consider the minimizing configurations of $ n $ interacting fermions in an interval $ \Lambda $ divided into pieces…
We study density profiles of an ideal Fermi gas and observe Pauli suppression of density fluctuations (atom shot noise) for cold clouds deep in the quantum degenerate regime. Strong suppression is observed for probe volumes containing more…
We analyze the convergence of the electron density and relative energy with respect to a perfect crystal of a class of volume defects that are compactly contained along one direction while being of infinite extent along the other two using…
Warm dark matter (WDM) of order keV mass may be able to resolve the disagreement between structure formation in cold dark matter simulations and observations. The detailed properties of WDM will depend upon its energy distribution, in…
In simulation sciences, it is desirable to capture the real-world problem features as accurately as possible. Methods popular for scientific simulations such as the finite element method (FEM) and finite volume method (FVM) use piecewise…
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…