Related papers: Further Development of iCIPT2 for Strongly Correla…
Precise reconstruction of top quark properties is a challenging task at the Large Hadron Collider due to combinatorial backgrounds and missing information. We introduce a physics-informed neural network architecture called the Covariant…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
The effects of four-quasiparticle configurations and time-odd interactions are investigated in the framework of configuration interaction projected density functional theory by taking the yrast states of 60Fe as examples. Based on the…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
We present a fast and robust cluster update algorithm that is especially efficient in implementing the task of image segmentation using the method of superparamagnetic clustering. We apply it to a Potts model with spin interactions that are…
We compute from chiral two- and three-nucleon interactions the energy per particle of symmetric nuclear matter and pure neutron matter at third-order in perturbation theory including self-consistent second-order single-particle energies.…
This paper introduces ICET, a new algorithm for cost-sensitive classification. ICET uses a genetic algorithm to evolve a population of biases for a decision tree induction algorithm. The fitness function of the genetic algorithm is the…
First-principles based crystal structure prediction (CSP) methods have revealed an essential tool for the discovery of new materials. However, in solids close to displacive phase transitions, which are common in ferroelectrics,…
A new real-time PC based algorithm and a compact C++ code to operate in a real-time mode with a 48x128 strip double side position sensitive large area silicon radiation detector Micron Semiconductors (UK) are developed and tested. Namely…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Studies of heavy-ion collisions at the LHC will benefit from an array of qualitatively new probes not readily available at lower collision energies. These include fully formed jets at ET > 50 GeV, Z0's and abundantly produced heavy flavors.…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
This article is concerned with a new filtered two-step variational integrator for solving the charged-particle dynamics in a mildly non-uniform moderate or strong magnetic field with a dimensionless parameter $\varepsilon$ inversely…