Related papers: Relativistic Complete Active Space Self-consistent…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
We describe and test an easy-to-implement two-step high-order compact (2SHOC) scheme for the Laplacian operator and its implementation into an explicit finite-difference scheme for simulating the nonlinear Schr\"odinger equation (NLSE).…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
This paper contributes to the exploration of a recently introduced computational paradigm known as second-order flows, which are characterized by novel dissipative hyperbolic partial differential equations extending accelerated gradient…
The second-order cone linear complementarity problem (SOCLCP) is a generalization of the classical linear complementarity problem. It has been known that SOCLCP, with the globally uniquely solvable property, is essentially equivalent to a…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
Using the complete orthonormal sets of radial parts of nonrelativitistic exponential type orbitals (2,1, 0, 1, 2, ...) and spinor type tensor spherical harmonics of rank s the new formulae for the 2(2s+1)-component relativistic spinors…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
Low lying states of a 2D electron-hole system contain electrons and one or more types of charged excitonic complexes. Binding energies and angular momenta of these excitonic ions, and the pseudopotentials describing their interactions with…
We propose an approximation scheme for a class of semilinear parabolic equations that are convex and coercive in their gradients. Such equations arise often in pricing and portfolio management in incomplete markets and, more broadly, are…
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a…
We apply the microscopic coupled-cluster method (CCM) to the spin-$1\over2$ $XXZ$ models on both the one-dimensional chain and the two-dimensional square lattice. Based on a systematic approximation scheme of the CCM developed by us…
Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free…
In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize molecular geometries for various molecules. We show that the HCISCF nuclear…
A new technique for constructing the relativistic wave equation for the two-body system composed of the spin-1/2 and spin-0 particles is proposed. The method is based on the extension of the SL(2,C) group to the Sp(4,C) one. The obtained…
In this paper, for the first time we propose two linear, decoupled, energy-stable numerical schemes for multi-component two-phase compressible flow with a realistic equation of state (e.g. Peng-Robinson equation of state). The methods are…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
We apply the recursive stochastic state selection method, which is a new method for Monte Carlo study we have recently developed, to quantum spin systems with positive definite Hamiltonians. Through numerical studies of two-dimensional…