Related papers: Efficient Calculation of NMR Shielding Constants U…
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augmented-Plane-Wave$+$local-orbital and uncontracted Gaussian…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
Intelligent reflecting surfaces (IRSs) are poised to revolutionize next-generation wireless communication systems by enhancing channel quality and spectrum efficiency through advanced wave manipulation. However, extremely large-scale IRS…
Sphere decoding (SD) of polar codes is an efficient method to achieve the error performance of maximum likelihood (ML) decoding. But the complexity of the conventional sphere decoder is still high, where the candidates in a target sphere…
It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of $L^2$…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
This paper introduces a new approach to cost-effective, high-throughput hardware designs for Low Density Parity Check (LDPC) decoders. The proposed approach, called Non-Surjective Finite Alphabet Iterative Decoders (NS-FAIDs), exploits the…
Due to high spectral efficiency and power efficiency, the continuous phase modulation (CPM) technique with constant envelope is widely used in aeronautical telemetry in strategic weapons and rockets, which are essential for national defence…
Structure determination by chemical-shift-driven NMR crystallography relies on comparing chemical shieldings measured in solid-state NMR experiments with simulations. However, computational cost limits the accuracy of shielding predictions,…
Dense particle suspensions are promising candidates for next-generation Concentrated Solar Power (CSP) receivers, enabling operating temperatures above 800 degrees C. However, accurate modeling of the rheological behavior of granular flows…
We present and compare third- as well as fifth-order accurate finite difference schemes for the numerical solution of the compressible ideal MHD equations in multiple spatial dimensions. The selected methods lean on four different…
We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected…
A new method for calculation of shell model intrinsic density matrices, defined as two-particle density matrices integrated over the centre-of-mass position vector of two last particles and complemented with isospin variables, has been…
The optimal branch number of MDS matrices makes them a preferred choice for designing diffusion layers in many block ciphers and hash functions. However, in lightweight cryptography, Near-MDS (NMDS) matrices with sub-optimal branch numbers…
This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators [MR-LDSRG(2)]. We propose a sequential MR-LDSRG(2)…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements $f(H)_{ij}$ decay rapidly…