Related papers: Minimization procedure in reduced density matrix f…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
We give graphical rules, based on earlier work for the functional Schrodinger equation, for constructing the density matrix for scalar and gauge fields at finite temperature T. More useful is a dimensionally-reduced effective action (DREA)…
Accurate knowledge of temperatures in power semiconductor modules is crucial for proper thermal management of such devices. Precise prediction of temperatures allows to operate the system at the physical limit of the device avoiding…
The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…
Tensor completion is a natural higher-order generalization of matrix completion where the goal is to recover a low-rank tensor from sparse observations of its entries. Existing algorithms are either heuristic without provable guarantees,…
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…
This paper proposes and tests the first-ever reduced basis warm-start iterative method for the parametrized linear systems, exemplified by those discretizing the parametric partial differential equations. Traditional iterative methods are…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We study the structure of the time evolution of the density matrix in contact with a thermal bath in a standard projection operator sheme. The reduced density matrix of the system in the steady state is obtained by tracing out the degree of…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
We consider a random matrix model of interaction between a small $n$-level system, $S$, and its environment, a $N$-level heat reservoir, $R$. The interaction between $S$ and $R$ is modeled by a tensor product of a fixed $% n\times n$ matrix…
This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground-state density matrix is a fixed-point of the DMET map for…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
We discuss a rejectionless global optimization technique which, while being technically similar to the recently introduced method of Extremal Optimization, still relies on a physical analogy with a thermalizing system. Our waiting time…
Studying finite-temperature properties with tensor networks is notoriously difficult, especially at low temperatures, due to the rapid growth of entanglement and the complexity of thermal states. Existing methods like purification and…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
We calculate the finite-temperature Tan's contact for N SU(2) fermions, characterized by repulsive contact interaction, trapped in a 1D harmonic confinement within a local density approximation on top of a thermodynamic Bethe Ansatz. The…
We follow the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. We characterize structure and dynamics of the passive system and as a function of the motor activity. We find that…
We review the properties of reduced density matrices for free fermionic or bosonic many-particle systems in their ground state. Their basic feature is that they have a thermal form and thus lead to a quasi-thermodynamic problem with a…