Family of phase fitted 3-step second-order BDF methods for solving periodic and orbital quantum chemistry problems

Abstract

In this paper, we introduce a novel series of second-order Backward Differentiation Formulas (BDFs) specifically designed to address phase-lag and its first derivative in the numerical resolution of Initial Value Problems (IVPs) with orbital solutions. Our methodology commences with an in-depth analysis of phase-lag phenomena associated with second-order BDFs. Following this, we construct a suite of equations by embedding algebraic functions into the operational framework of the 3-step second-order BDF (SOBDF) method. Additionally, we elaborate on equations that precisely describe the phase-lag and its derivatives, with a concentrated focus on the 3-step SOBDF method. The culmination of this work is the presentation of six distinct methods, each methodically crafted to negate both the real and imaginary elements of phase-lag and its derivatives in numerical computations. The study advances with a meticulous examination of the local truncation error and the stability regions pertinent to the six phase-fitted methods introduced. Furthermore, we scrutinize their computational performance by deploying these methods across a spectrum of initial value problems, offering valuable insights into their effectiveness in varying contexts.