Related papers: Positivity Preserving Density Matrix Minimization …
We examine the leading order semiclassical gradient corrections to the non-interacting kinetic energy density functional of a two dimensional Fermi gas by applying the extended Thomas-Fermi theory at finite temperature. We find a non-zero…
Full waveform inversion (FWI) is an iterative identification process that serves to minimize the misfit of model-based simulated and experimentally measured wave field data, with the goal of identifying a field of parameters for a given…
The equation of state (EoS), quark number density and susceptibility at nonzero quark chemical potential $\mu$ are studied in lattice QCD simulations with a clover-improved Wilson fermion of 2-flavors and RG-improved gauge action. To access…
We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We study a recently proposed quantum dimer model for the pseudogap metal state of the cuprates. The model contains bosonic dimers, representing a spin-singlet valence bond between a pair of electrons, and fermionic dimers, representing a…
We propose an experimental procedure to cool fermionic atoms loaded into an optical lattice. The central idea is to spatially divide the system into entropy-rich and -poor regions by shaping the confining potential profile. Atoms in regions…
\textit{Ab initio} quantum Monte Carlo (QMC) methods in principle allow for the calculation of exact properties of correlated many-electron systems, but are in general limited to the simulation of a finite number of electrons $N$ in…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We review the status of cooling techniques aimed at achieving the deepest quantum degeneracy for atomic Fermi gases. We first discuss some physical motivations, providing a quantitative assessment of the need for deep quantum degeneracy in…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact $N$-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…
The equation of motion method (EOM) is one of the approximations to calculate transport coefficients of interacting electron systems. The method is known to be useful to examine high-temperature properties. However, sometimes a naive…
With the Finite temperature Density Matrix Renormalization Group method (FT-DMRG), we depeloped a method to calculate thermo-dynamical quantities and the conductance of a quantum dot system. Conductance is written by the local density of…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
We demonstrate a novel experimental technique for quantum-state tomography of the collective density matrix. It is based on measurements of the polarization of light, traversing the atomic vapor. To assess the technique's robustness against…
Monte Carlo simulations of finite density systems are often plagued by the complex action problem. We point out that there exists certain non-commutativity in the zero chemical potential limit and the thermodynamic limit when one tries to…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show that equilibrium properties of a grand canonical ensemble are…