相关论文: $\Delta$SCF in \texttt{VASP} for excited-state def…
We present a formulation of excited state mean-field theory in which the derivatives with respect to the wave function parameters needed for wave function optimization (not to be confused with nuclear derivatives) are expressed analytically…
Accurate prediction of adiabatic $0$-$0$ excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluating excited-state energies and singlet-triplet gaps obtained…
Accurate early prediction of software defects is essential to maintain software quality and reduce maintenance costs. However, the field of software defect prediction (SDP) faces challenges such as class imbalances, high-dimensional feature…
Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are…
Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent…
Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because it includes no interaction between electronic states, MC-PDFT…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
The theoretical analysis of the Adiabatic Quantum Computation protocol presents several challenges resulting from the difficulty of simulating, with classical resources, the unitary dynamics of a large quantum device. We present here a…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
Two recent studies explicitly recommend labeling defective classes in releases using the affected versions (AV) available in issue trackers. The aim our study is threefold: 1) to measure the proportion of defects for which the realistic…
We report on experimental multi-photon spectroscopy of a hybrid quantum system consisting of a superconducting phase qubit coherently coupled to an intrinsic two-level defect. We directly probe hybridized states of the combined qubit-defect…
We predict that the phase-dependent error distribution of locally unentangled quantum states directly affects quantum parameter estimation accuracy. Therefore, we employ the displaced squeezed vacuum (DSV) state as a probe state and…
Visible and infrared image fusion (VIF) has gained significant attention in recent years due to its wide application in tasks such as scene segmentation and object detection. VIF methods can be broadly classified into traditional VIF…
For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+$U$) to include inter-site Hubbard interaction ($V$). This…
We present \texttt{DR-DAQP}, an open-source solver for strongly monotone affine variational inequaliries that combines Douglas-Rachford operator splitting with an active-set acceleration strategy. The key idea is to estimate the active set…
We present a hybrid quantum-classical Green's function Monte Carlo (GFMC) algorithm for estimating the excited states of the nuclear shell model. The conventional GFMC method, widely used to find the ground state of a quantum many-body…
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically and algorithmically. In this work, we extend the K\"ahler…
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of excited states in molecules with unpaired…
Accurate modeling of surface catalytic processes often requires methods capable of describing strong correlation, charge transfer, and multiple closely lying electronic states. While density functional theory remains widely used, its…
Exact simulations of quantum circuits (QCs) are currently limited to $\sim$50 qubits because the memory and computational cost required to store the QC wave function scale exponentially with qubit number. Therefore, developing efficient…