✦ LIBER ✦

Finite temperature ab initio calculation by path integral Monte Carlo method

✍ Scribed by H. Kawabe; K. Kodama; H. Nagao; K. Nishikawa

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 156 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:5<471::aid-qua11>3.0.co;2-6

No coin nor oath required. For personal study only.

✦ Synopsis

We develop the path integral method for quantum chemistry, apply the Monte Carlo method to an evaluation of the path integral, and calculate the ensemble average of the energy. For finite temperature, a simple Monte Carlo evaluation of the path integral brings out the negative-sign problem. In this work, to avoid this problem in the numerical evaluation, we apply the new reweighting method to the Monte Carlo integration, and calculate effectively the ensemble average of the energy for finite temperature.

📜 SIMILAR VOLUMES

Path integral Monte Carlo method for ab

Path integral Monte Carlo method for ab initio calculation

✍ H. Kawabe; H. Nagao; K. Nishikawa 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 550 KB

The Feynman path integral method is applied to the many-electron problem. We first give new closure relations in terms of ordinary complex and real numbers, which could be derived from an arbitrary complete set of state vectors. Then, in the path integral form, the partition function of the system a

Simulation of Few Electron Systems by Co

Simulation of Few Electron Systems by Combined Path Integral Monte Carlo Method

✍ P. N. Vorontsov-Velyaminov; R. I. Gorbunov 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 91 KB 👁 2 views