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Numerical evaluation of functional integrals usually involves a finite (L-slice) discretization of the imaginary-time axis. In the auxiliary-field method, the L-slice approximant to the density matrix can be evaluated as a function of…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
We investigate the feasibility of extracting infinite volume scattering phase shift on quantum computers in a simple one-dimensional quantum mechanical model, using the formalism established in Ref.~\cite{Guo:2023ecc} that relates the…
Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…
An approach, called discretized environment method, is introduced to treat exactly non-Markovian effects in open quantum systems. In this approach, a complex environment described by a spectral function is mapped into a finite set of…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We consider the transport properties of non-interacting, gapless one-dimensional quantum systems and of the edge modes of two-dimensional topological insulators, in the presence of time-dependent perturbations. We prove the validity of Kubo…
The recently developed "internal" Density Functional Theory provides an existence theorem for a local potential that contains the center-of-mass correlations effects. The knowledge of the corresponding energy functional would provide a much…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density functional theory (DFT) that allow a detailed treatment of…
Quantifying the influence of infinitesimal changes in training data on model performance is crucial for understanding and improving machine learning models. In this work, we reformulate this problem as a weighted empirical risk minimization…
We investigate the influence of technical parameters in dynamic electrical conductivity calculations by the Kubo-Greenwood formula on the value of the so-called sum rule. We propose a possible explanation of the slight overestimation of the…
The Fano-Kondo effect in zero-bias conductance is investigated based on a theoretical model for the T-shaped quantum dot. The conductance as a function of the gate voltage is generally characterized by a Fano asymmetric parameter q. With…
Optically active solid-state spin defects are promising candidates for quantum applications, however a unified theoretical framework to predict their spin dynamics at high temperatures is not yet available. Here, using Kubo linear--response…
Nonlinear electromagnetic response functions have reemerged as a crucial tool for studying quantum materials. Most attention has been paid to responses to spatially uniform electric fields, relevant to optical experiments in conventional…
At zero temperature, the Landauer formalism combined with static density functional theory is able to correctly reproduce the Kondo plateau in the conductance of the Anderson impurity model provided that an exchange-correlation potential is…
We propose a method for calculating dynamical correlation functions at finite temperature in integrable lattice models of Yang-Baxter type. The method is based on an expansion of the correlation functions as a series over matrix elements of…
Correlation functions measured as a function of $\Delta \eta, \Delta \phi$ have emerged as a powerful tool to study the dynamics of particle production in nuclear collisions at high energy. They are however subject, like any other…
We obtain a closed-form analytical expression for the zero temperature Fourier transform of the $2k_F$ component of the density-density correlation function in a Luttinger liquid with different spin and charge velocities. For frequencies…
Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We…