相关论文: Towards a fully size-consistent method of incremen…
We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
Dendritic growth, and the formation of material microstructure in general, necessarily involves a wide range of length scales from the atomic up to sample dimensions. The phase field approach of Langer, enhanced by optimal asymptotic…
Hamiltonian Truncation Methods are a useful numerical tool to study strongly coupled QFTs. In this work we present a new method to compute the exact corrections, at any order, in the Hamiltonian Truncation approach presented by Rychkov et…
We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
Computing the electronic structure of incommensurate materials is a central challenge in condensed matter physics, requiring efficient ways to approximate spectral quantities such as the density of states (DoS). In this paper, we…
Alternating patterns of small and large amplitude oscillations occur in a wide variety of physical, chemical, biological and engineering systems. These mixed-mode oscillations (MMOs) are often found in systems with multiple time scales.…
A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic orbitals to optimize the expensive tensor…
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave \emph{et…
Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…
The density-density response in optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ has recently been shown to exhibit conformal symmetry. Using, the experimentally inferred conformal dynamic susceptibility, we compute the resultant quantum…
We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…
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…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
The {\it Principle of Maximum Conformality} (PMC), which generalizes the conventional Gell-Mann-Low method for scale-setting in perturbative QED to non-Abelian QCD, provides a rigorous method for achieving unambiguous scheme-independent,…
We investigate masses and coupling constants of mesons and nucleons within a hard wall model of holographic QCD in a unified approach. We first examine an appropriate form of fermionic solutions by restricting the mass coupling for the five…
The Energy Density Functional theory is one of the most used methods developed in nuclear structure. It is based on the assumption that the energy of the ground state is a functional only of the density profile. The method is extremely…