Related papers: Pushing Configuration-Interaction to the Limit: To…

We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…

We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the second-order perturbative multireference driven similarity…

The project, aimed at the theoretical support of experiments at modern and future accelerators -- TEVATRON, LHC, electron Linear Colliders (TESLA, NLC, CLIC) and muon factories, is presented. Within this project a four-level computer system…

The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…

The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…

Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a…

Accelerated coarse-graining (CG) algorithms for simulating heterogeneous chemical reactions on surface systems have recently gained much attention. In the present paper, we consider such an issue by investigating the oscillation behavior of…

Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…

We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or valence MCSCF calculation to optimize the molecular orbitals.…

The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…

This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…

Large area triple GEM chambers will be employed in the first two stations of the MuCh system of the CBM experiment at the upcoming Facility for Antiproton and Ion Research FAIR in Darmstadt/Germany. The GEM detectors have been designed to…

Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel…

In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) method. By variationally optimizing spinor orbitals and…

We summarize a series of numerical experiments of collisional dynamics in dense stellar systems such as globular clusters (GCs) and in weakly collisional plasmas using a novel simulation technique, the so-called Multi-particle collision…

We propose an algorithm that aims at minimizing the inter-node communication volume for distributed and memory-efficient tensor contraction schemes on modern multi-core compute nodes. The key idea is to define processor grids that optimize…

Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…

Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…

This paper investigates an active reconfigurable intelligent surface (RIS)-aided mobile edge computing (MEC) system. Compared with passive RIS, the active RIS is equipped with active reflective amplifier, which can effectively circumvent…

Mobile manipulators promise agile, long-horizon behavior by coordinating base and arm motion, yet whole-body trajectory optimization in cluttered, confined spaces remains difficult due to high-dimensional nonconvexity and the need for fast,…