相关论文: Canonical and DLPNO-based composite wavefunction m…
Wavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamical electron correlation. However, most methods of including…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
The paper presents a versatile library of quasi-analytic complex-valued wavelet packets (WPs) which originate from polynomial splines of arbitrary orders. The real parts of the quasi-analytic WPs are the regular spline-based orthonormal WPs…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
We propose a novel wave function partitioning method that integrates deep-learning variational Monte Carlo with ans\"atze based on generalized product functions. This approach effectively separates electronic wave functions (WFs) into…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
Two hybrid van der Waals density functionals (vdW-DFs) are constructed using 25%, Fock exchange with i) the consistent-exchange vdW-DF-cx functional and ii) with the vdW-DF2 functional. The ability to describe covalent and non-covalent…
We propose a method for analyzing two-dimensional symmetry protected topological (SPT) wavefunctions using a correspondence with conformal field theories (CFTs) and integrable lattice models. This method generalizes the CFT approach for the…
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully…
The continuous wavelet transform (CWT) is very useful for processing signals with intricate and irregular structures in astrophysics and cosmology. It is crucial to propose precise and fast algorithms for the CWT. In this work, we review…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (GCGM), to the study of crystalline phases of atomic…
Orthogonal wavelet transforms are a cornerstone of modern signal and image denoising because they combine multiscale representation, energy preservation, and perfect reconstruction. In this paper, we show that these advantages can be…
The conformal field theory (CFT) approach to Kondo problems, originally developed by Affleck and Ludwig (AL), has greatly advanced the fundamental knowledge of Kondo physics. The CFT approach to Kondo impurities is based on a necessary…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…