From chemistry-request -8 at 8- www.ccl.net Mon Sep 14 17:08:11 1998 Received: from karplus0.harvard.edu (tammy.harvard.edu [128.103.92.198]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA09471 Mon, 14 Sep 1998 17:08:11 -0400 (EDT) Received: from topanga.harvard.edu (topanga [128.103.92.179]) by karplus0.harvard.edu (8.8.2/8.8.2) with ESMTP id RAA09550; Mon, 14 Sep 1998 17:18:50 -0400 (EDT) Received: from localhost (qiang ^%at%^ localhost) by topanga.harvard.edu (8.8.2/8.8.2) with SMTP id QAA06659; Mon, 14 Sep 1998 16:54:23 -0400 (EDT) Date: Mon, 14 Sep 1998 16:54:22 -0400 (EDT) From: Qiang Cui To: CHEMISTRY.,at,.www.ccl.net Subject: Re: CCL:Multi-time scale integration. In-Reply-To: <9809131414.ZM3019#* at *#hamilton.math.missouri.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sun, 13 Sep 1998, Don Steiger wrote: > > > In the literature on multi-time scale integration, a lot of importance is > placed > on time reversibility. Why this is so important is something that I have never > been able to figure out. If an integration algorithm is efficient and produces > a small global error then why is this not sufficient. If anybody can enlighten > me on this subject I would appreciate it. > Well, my guess is that the time-reversibility is not absolutely necc. if you go to higher order decomposition of the Liouville operator. For instance, take a look at the recent work of H. Ishida and A. Kidera, J. Chem. Phys. 109, 3276 (1998), Chem. Phys. Lett. 282, 115 (1998). > -- > Don Steiger > dons -A_T- hamilton.math.missouri.edu > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY |-at-| www.ccl.net: Everybody | CHEMISTRY-REQUEST |-at-| www.ccl.net: Coordinator > MAILSERV |-at-| www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH:~at~:www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > > ___________________________________________________________________________ Qiang Cui Dept. of Chem. _ __..-;''`--/'/ /.',-`-. Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ 12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') (617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' (617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | Fax: (617)-496-3204 `-' | -| =|\_ \ |-' | http://yuri.harvard.edu/~qiang __/ /_..-' ` ),' // ((__.-'((___..-'' \__.' 805 Mt. Auburn Street Apt. 35 Watertown, MA 02472 (617)-926-6027 __________________________________________________________________________