Related papers: DFT-inspired methods for quantum thermodynamics
We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum…
We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal STM-like setup and employ the recently…
We present a methodology to simulate the quantum thermodynamics of thermal machines which are built from an interacting working medium in contact with fermionic reservoirs at fixed temperature and chemical potential. Our method works at…
We review recent developments in the theory of interacting quantum many-particle systems that are not in equilibrium. We focus mainly on the nonequilibrium generalizations of the flow equation approach and of dynamical mean-field theory…
We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is…
Experimental studies of synthetic quantum matter are necessarily restricted to approximate ground states prepared on finite-size quantum simulators. In general, this limits their reliability for strongly correlated systems, for instance, in…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
It is often claimed, that from a quantum system of d levels, and entropy S and heat bath of temperature T one can draw kT(ln d -S) amount of work. However, the usual arguments based on Szilard engine are not fully rigorous. Here we prove…
We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
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…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
The multi-terminal generalization of the steady-state density functional theory for the description of electronic and thermal transport (iq-DFT) is presented. The linear response regime of the framework is developed leading to exact…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Quantum tomography is crucial for characterizing the quantum states of multipartite systems, but its practicality is often limited by the exponentially large dimension of the Hilbert space. Most existing approaches, such as compressed…
The development of novel quantum many-body computational algorithms relies on robust benchmarking. However, generating such benchmarks is often hindered by the massive computational resources required for exact diagonalization or quantum…
A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce the thermodynamic and structural properties. The objective is to develop a means for exploiting strong coupling classical methods (e.g.,…
A novel method to determine the density and temperature of a system based on quantum Fermionic fluctuations is generalized to the limit where the reached temperature T is large compared to the Fermi energy {\epsilon}f . Quadrupole and…