Related papers: Quantum Computing Without Wavefunctions: Time-Depe…
In this article we derive a useful expectation identity using the language of quantum statistical mechanics, where density matrices represent the state of knowledge about the system. This identity allows to establish relations between…
We discuss time dependent quantum systems on bounded domains. Our work may be viewed as a framework for several models, including linear iterations involved in time dependent density functional theory (TDDFT), the Hartree-Fock model, or…
Very recently the most general ensemble of qubits are identified using the notion of linearity; any of these qubits gets accepted by a Hadamard gate to generate the equal superposition of the qubit and its orthogonal. Towards more…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
The Quantum Fourier transform (QFT) is a key ingredient in most quantum algorithms. We have compared various spin-based quantum computing schemes to implement the QFT from the point of view of their actual time-costs and the accuracy of the…
We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rate equations. We find that TDDFT provides a very good…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…
Simulating the full dynamics of a quantum field theory over a wide range of energies requires exceptionally large quantum computing resources. Yet for many observables in particle physics, perturbative techniques are sufficient to…
Quantum chromodynamics (QCD) describes the structure of hadrons such as the proton at a fundamental level. The precision of calculations in QCD limits the precision of the values of many physical parameters extracted from collider data. For…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
Compared with time independent Hamiltonians, the dynamics of generic quantum Hamiltonians $H(t)$ are complicated by the presence of time ordering in the evolution operator. In the context of digital quantum simulation, this difficulty…
The extension of Time Dependent Density Functional Theory (TDDFT) to superfluid systems is discussed in the context of nuclear reactions and large amplitude collective motion.
We present the Hamiltonian formulation of a relativistic point-particle coupled to Einstein gravity and its canonical quantization \`a la Wheeler-DeWitt. In the resulting quantum theory, the wave functional is a function of the particle…