相关论文: Redundant parameter dependencies in truncated clas…
Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available,…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
Light front formalism for composite systems is presented. Derivation of equations for bound state and scattering problems are given. Methods of constructing of elastic form factors and scattering amplitudes of composite particles are…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
We investigated the reliability and applicability of so-called magnetic force linear response method to calculate spin-spin interaction strengths from first-principles. We examined the dependence on the numerical parameters including the…
The standard relativistic mean-field model is extended by including dynamical effects that arise in the coupling of single-nucleon motion to collective surface vibrations. A phenomenological scheme, based on a linear ansatz for the energy…
Weather and climate models rely on parametrisations to represent unresolved sub-grid processes. Traditional schemes rely on fixed coefficients that are weakly constrained and tuned offline, contributing to persistent biases that limit their…
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this…
The dramatic increase of network infrastructure comes at the cost of rapidly increasing energy consumption, which makes optimization of energy efficiency (EE) an important topic. Since EE is often modeled as the ratio of rate to power, we…
An effective formalism for quantum constrained systems is presented which allows manageable derivations of solutions and observables, including a treatment of physical reality conditions without requiring full knowledge of the physical…
We derive the extended fluctuation theorems in presence of multiple measurements and feedback, when the system is governed by Hamiltonian dynamics. We use only the forward phase space trajectories in the derivation. However, to obtain an…
It is shown that the lowest excitation energies of a quantum many-fermion system in the random phase approximation (RPA) can be obtained by minimizing an effective classical energy functional. The minimum can be found very efficiently using…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
We present a strategy for estimating the error of truncated functional flow equations. While the basic functional renormalization group equation is exact, approximated solutions by means of truncations do not only depend on the choice of…
A systematic method for determining order parameters for quantum many-body systems on lattices is developed by utilizing reduced density matrices. This method allows one to extract the order parameter directly from the wave functions of the…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
We develop the continuum mechanics of quantum many-body systems in the linear response regime. The basic variable of the theory is the displacement field, for which we derive a closed equation of motion under the assumption that the…