相关论文: Variational Wavefunction for the Periodic Anderson…

A quantum Monte Carlo method of determining Jastrow-Slater wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of…

We present an alternative functional renormalization group (fRG) approach to the single-impurity Anderson model at finite temperatures. Starting with the exact self-energy and interaction vertex of a small system ('core') containing a…

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method [J. Chem. Phys. 145, 081103…

We present a numerical approach to simulate the Ferromagnetic Resonance (FMR) of micron and nanosized magnetic elements by a micromagnetic finite difference method. In addition to a static magnetic field a linearly polarized oscillating…

We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…

We propose a Monte Carlo method, which is a hybrid method of the quantum Monte Carlo method and variational Monte Carlo theory, to study the Hubbard model. The theory is based on the off-diagonal and the Gutzwiller type correlation factors…

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…

Starting from recent advances in the first-principles modeling of polarons, variational polaron equations in the strong-coupling adiabatic approximation are formulated in Bloch space. In this framework, polaron formation energy as well as…

We present a method to compute pairing fluctuations on top of the Gutzwiller approximation (GA). Our investigations are based on a charge-rotational invariant GA energy functional which is expanded up to second order in the pair…

We analyze the nuclear matter correlation properties in terms of the pair correlation function. To this aim we systematically compare the results for the variational method in the Lowest Order Constrained Variational (LOCV) approximation…

For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…

Particle motion and correlations in fluids within confined domains promise to provide challenges and opportunities for experimental and theoretical studies. We report molecular dynamics simulations of a Lennard-Jones gas mimicking argon…

The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…

Through molecular dynamics simulations, we examined hydrodynamic behavior of the Brownian motion of fullerene particles based on molecular interactions. The solvation free energy and the velocity autocorrelation function (VACF) were…

We propose a method to calculate the charge dynamical structure factors for the ground states of correlated electron systems based on the variational Monte Carlo method. Our benchmarks for the one- and two-dimensional Hubbard models show…

Complex salt geometries and strong velocity contrasts pose significant challenges for velocity model building and subsalt imaging. Although full waveform inversion (FWI) provides high-resolution velocity models, its performance strongly…

Heavy fermion compounds consisting of two or more inequivalent local moment sites per unit cell have been a promising platform of investigating the interplay between distinct Kondo screenings that is absent in the conventional systems…

We introduce a simple generalization of the well known geminal wavefunction already applied in Quantum Chemistry to atoms and small molecules. The main feature of the proposed wavefunction is the presence of the antisymmetric geminal part…

It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of…

Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…