相关论文: Developing correlation-consistent numeric atom-cen…
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…
Nuclear spin imaging at the atomic level is essential for the understanding of fundamental biological phenomena and for applications such as drug discovery. The advent of novel nano-scale sensors has given hope of achieving the…
The coherent control of the orbital state is crucial for color centers in diamonds for realizing extremely low-power manipulation. Here, we propose the neutrally charged nitrogen-vacancy center, NV$^0$, as an ideal system for orbital…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
Optically active quantum defects in solids, such as the nitrogen vacancy (NV) center in diamond, are a leading modality for micron-scale and nanoscale (ultralow-mass) nuclear magnetic resonance (NMR) spectroscopy and imaging under ambient…
Spin complexes comprising the nitrogen-vacancy (NV) center and neighboring spins are being considered as a building block for a new generation of spintronic and quantum information processing devices. Because assembling identical spin…
We explore the potential of net-baryon, net-proton and net-charge kurtosis measurements to investigate the properties of hot and dense matter created in relativistic heavy-ion collisions. Contrary to calculations in a grand canonical…
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…
Using a Generic spin basis, we present a general formalism of one-loop radiative corrections to the spin correlations in the top quark pair production at the Next Linear Collider, and calculate the O(\alpha_s) QCD corrections under the soft…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Optically accessible solid state defect spins serve as a primary platform for quantum information processing, where precise control of the electron spin and ancillary nuclear spins is essential for operation. Using the nitrogen-vacancy (NV)…
We address a problem of generating a robust entangling gate between electronic and nuclear spins in the system of a single nitrogen-vacany centre coupled to a nearest Carbon-13 atom in diamond against certain types of systematic errors such…
The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
Accurate energy channel calibration in scintillation detectors is essential for reliable radiation detection across nuclear physics, medical imaging, and environmental monitoring. Organic scintillators like BC408 and EJ309 lack full-energy…