Related papers: Scalable learning of potentials to predict time-de…
An extension of the time-dependent Hartree-Fock-Bogoliubov theory (ETDHFB) which includes higher-order effects such as screening of the pairing correlation is proposed. ETDHFB is applied to a fermion system trapped in a harmonic potential…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
Modeling complex spatiotemporal dynamics, particularly in far-from-equilibrium systems, remains a grand challenge in science. The governing partial differential equations (PDEs) for these systems are often intractable to derive from first…
Simulating the long-time evolution of Hamiltonian systems is limited by the small timesteps required for stable numerical integration. To overcome this constraint, we introduce a framework to learn Hamiltonian Flow Maps by predicting the…
We investigate the one-body dissipation dynamics in heavy-ion collisions of $^{16}{\rm O}$+$^{16}{\rm O}$ using a fully three-dimensional time-dependent Hartree-Fock (TDHF) theory with the modern Skyrme energy functional and without any…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Predicting the mean-field Hamiltonian matrix in density functional theory is a fundamental formulation to leverage machine learning for solving molecular science problems. Yet, its applicability is limited by insufficient labeled data for…
Hamiltonian learning protocols are essential tools to benchmark quantum computers and simulators. Yet rigorous methods for time-dependent Hamiltonians and Lindbladians remain scarce despite their wide use. We close this gap by learning the…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…
The time-dependent Hartree and Hartree-Fock equations provide effective mean-field descriptions for the dynamics of large fermionic systems and play a fundamental role in many areas of physics. In this work, we rigorously derive the…
Fusion cross-sections are computed for the $^{40}$Ca$+^{40}$Ca system over a wide energy range with two microscopic approaches where the only phenomenological input is the Skyrme energy density functional. The first method is based on the…
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…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
We present a new method for calculating the heavy-ion interaction potential from a density-constrained time-dependent Hartree-Fock calculation.
The determination of the elements of the S-matrix within the framework of time-dependent density-functional theory (TDDFT) has remained a widely open question. We explore two different methods to calculate state-to-state transition…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…